Výsledky vyhľadávania
Názov Mechanistic insights into the photoisomerization of N,N′-disubstituted indigos Aut.údaje Šimon Budzák, Justina Jovaišaitė ... [et al.] Autor Budzák Šimon 1982- (15%) UMBFP08 - Katedra chémie
Spoluautori Jovaišaitė Justina (15%)
Huang Chung-Yang (15%)
Baronas Paulius (10%)
Tulaitė Kamilė (10%)
Juršėnas Saulius (10%)
Jacquemin Denis (10%)
Hecht Stefan (15%)
Zdroj.dok. Chemistry - A European Journal. Vol. 28, no. 26 (2022), pp. [1-9]. - Weinheim : Wiley-VCH, 2022 Kľúč.slová fotoprepínače - photoswitches počítačová chémia farbivá pigmenty Form.deskr. články - journal articles Jazyk dok. angličtina Krajina Nemecko URL Link na zdrojový dokument Kategória publikačnej činnosti ADC Číslo archívnej kópie 52655 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
článok
Názov General principles for the design of visible-light-responsive photoswitches: tetra-ortho-chloro-azobenzenes Aut.údaje Lucien N. Lameijer, Šimon Budzák ... [et al.] Autor Lameijer Lucien N. (16%)
Spoluautori Budzák Šimon 1982- (14%) UMBFP08 - Katedra chémie
Simeth Nadja A. (14%)
Hansen Mickel J. (14%)
Feringa Ben L. (14%)
Jacquemin Denis (14%)
Szymanski Wiktor (14%)
Zdroj.dok. Angewandte Chemie : international edition. Vol. 59, no. 48 (2020), pp. 21663-21670. - Weinheim : John Wiley & Sons, 2020 Kľúč.slová fotochromizmus - photochromism fotoprepínače - photoswitches TD-DFT Form.deskr. články - journal articles Jazyk dok. angličtina Krajina Nemecko URL Link na zdrojový dokument Link do databázy Scopus Kategória publikačnej činnosti ADC Číslo archívnej kópie 49992 Kategória ohlasu LVOV, Andrey G. - BREDIHHIN, Aleksei. Azulene as an ingredient for visible-light- and stimuli-responsive photoswitches. In Organic and biomolecular chemistry. ISSN 1477-0520, 2021, vol. 19, no. 20, pp. 4460-4468.
UHL, Edgar - WOLFF, Friederike - MANGAL, Sriyash - DUBE, Henry - ZANIN, Esther. Light-controlled cell-cycle arrest and apoptosis. In Angewandte Chemie : international edition. ISSN 1433-7851, 2021, vol. 60, no. 3, pp. 1187-1196.
LENTES, Pascal - FRUHWIRT, Philipp - FREISSMUTH, Hilde - MOORMANN, Widukind - KRUSE, Fabian - GESCHEIDT, Georg - HERGES, Rainer. Photoswitching of diazocines in aqueous media. In Journal of organic chemistry. ISSN 0022-3263, 2021, vol. 86, no. 5, pp. 4355-4360.
LEISTNER, Anna-Lena - KIRCHNER, Susanne - KARCHER, Johannes - BANTLE, Tobias - SCHULTE, Mariam L. - GOEDTEL, Peter - FENGLER, Christian - PIANOWSKI, Zbigniew L. Fluorinated azobenzenes switchable with red light. In Chemistry - a European journal. ISSN 0947-6539, 2021, vol. 27, no. 31, pp. 8094-8099.
SARKAR, Sayan - SARKAR, Piyali - GHOSH, Pradyut. Heteroditopic macrobicyclic molecular vessels for single step aerial oxidative transformation of primary alcohol appended cross azobenzenes. In Journal of organic chemistry. ISSN 0022-3263, 2021, vol. 86, no. 9, pp. 6648-6664.
XU, Xingtang - WU, Bo - ZHANG, Peng - XING, Youmei - SHI, Ke - FANG, Weihua - YU, Haifeng - WANG, Guojie. Arylazopyrazole-based dendrimer solar thermal fuels : stable visible light storage and controllable heat release. In ACS applied materials and interfaces. ISSN 1944-8244, 2021, vol. 13, no. 19, pp. 22655-22663.
SCHULTZKE, Sven - WALTHER, Melanie - STAUBITZ, Anne. Active ester functionalized azobenzenes as versatile building blocks. In Molecules. ISSN 1420-3049, 2021, vol. 26, no. 13, pp. 1-13.
LV, Shasha - LI, Xiyu - YANG, Li - REN, Hao - JIANG, Jun. Computational design of photoswitchable anion receptors : red-shifted and bistable di-ortho-fluoro di-ortho-chloro azobenzene derivatives. In Chemical physics. ISSN 0301-0104, 2021, vol. 548, art. no. 111246, pp. [1-7].
SINGH, Sandeep - KUMAR, Raman - CHOHAN, Jasgurpreet Singh. Comparative analysis for natural and zycobond modified soil for green development. In Journal of green engineering. ISSN 1904-4720, 2020, vol. 10, no. 10, pp. 8251-8258.
CUÉTARA-GUADARRAMA, Fabián - VONLANTHEN, Mireille - SORROZA-MARTÍNEZ, Kendra - GONZÁLEZ-MÉNDEZ, Israel - RIVERA, Ernesto. Photoisomerizable azobenzene dyes incorporated into polymers and dendrimers. Influence of the molecular aggregation on the nonlinear optical properties. In Dyes and pigments. ISSN 0143-7208, 2021, vol. 194, art. no. 109551, pp. [1-22].
HE, Yixin - SHANGGUAN, Zhichun - ZHANG, Zhao-Yang - XIE, Mingchen - YU, Chunyang - LI, Tao. Azobispyrazole family as photoswitches combining (near-) quantitative bidirectional isomerization and widely tunable thermal half-lives from hours to years. In Angewandte Chemie : international edition. ISSN 1433-7851, 2021, vol. 60, no. 30, pp. 16539-16546.
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Názov Highly cooperative photoswitching in dihydropyrene dimers Aut.údaje Pauline Liesfeld, Yves Garmshausen ... [et al.] Autor Liesfeld Pauline (16%)
Spoluautori Garmshausen Yves (14%)
Budzák Šimon 1982- (14%) UMBFP08 - Katedra chémie
Becker Jonas (14%)
Dallmann André (14%)
Jacquemin Denis (14%)
Hecht Stefan (14%)
Zdroj.dok. Angewandte Chemie : international edition. Vol. 59, no. 43 (2020), pp. 19352-19358. - Weinheim : John Wiley & Sons, 2020 Kľúč.slová analytická chémia - analytical chemistry koordinačné zlúčeniny kooperatívne spôsobilosti fotochromizmus - photochromism spektroskopia - spectroscopy fotochémia - photochemistry Form.deskr. články - journal articles Jazyk dok. angličtina Krajina Nemecko Anotácia We present a strategy to achieve highly cooperative photoswitching, where the initial switching event greatly facilitates subsequent switching of the neighboring unit. By linking donor/acceptor substituted dihydropyrenes via suitable pi-conjugated bridges, the quantum yield of the second photochemical ring-opening process could be enhanced by more than two orders of magnitude as compared to the first ring-opening. As a result, the intermediate mixed switching state is not detected during photoisomerization although it is formed during the thermal back reaction. Comparing the switching behavior of various dimers, both experimentally and computationally, helped to unravel the crucial role of the bridging moiety connecting both photochromic units. The presented dihydropyrene dimer serves as model system for longer cooperative switching chains, which, in principle, should enable efficient and directional transfer of information along a molecularly defined path. Moreover, our concept allows URL Link na zdrojový dokument Link do databázy Scopus Kategória publikačnej činnosti ADC Číslo archívnej kópie 49994 Kategória ohlasu LE BRAS, Laura - LEMARCHAND, Claire - ALOISE, Stephane - ADAMO, Carlo - PINEAU, Nicolas - PERRIER, Aurelie. Modeling photonastic materials : a first computational study. In Journal of chemical theory and computation. ISSN 1549-9618, 2020, vol. 16, no. 11, pp. 7017-7032.
GHOSH, Sanjib - HOSSAIN, Munshi Sahid - CHATTERJEE, Sheelbhadra - RAHAMAN, Sk Atiur - BANDYOPADHYAY, Subhajit. Light-gated modulation of electronic mobility of a dihydropyrene-based photochromic coordination polymer. In ACS applied materials and interfaces. ISSN 1944-8244, 2020, vol. 12, no. 47, pp. 52983-52991.
LVOV, Andrey G. - BREDIHHIN, Aleksei. Azulene as an ingredient for visible-light- and stimuli-responsive photoswitches. In Organic and biomolecular chemistry. ISSN 1477-0520, 2021, vol. 19, no. 20, pp. 4460-4468.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika článok
Názov Observation of collective photoswitching in free-standing TATA-based azobenzenes on Au(111) Aut.údaje Talina R. Rusch, Alexander Schlimm ... [et al.] Autor Rusch Talina R. (11%)
Spoluautori Schlimm Alexander (11%)
Krekiehn Nicolai R. (11%)
Tellkamp Tobias (11%)
Budzák Šimon 1982- (11%) UMBFP08 - Katedra chémie
Jacquemin Denis (11%)
Tuczek Felix (11%)
Herges Rainer (11%)
Magnussen Olaf M. (12%)
Zdroj.dok. Angewandte Chemie : international edition. Vol. 59, no. 39 (2020), pp. 17192-17196. - Weinheim : John Wiley & Sons, 2020 Kľúč.slová pozorovanie - observation mikroskopia - microscopy excitations Form.deskr. články - journal articles Jazyk dok. angličtina Krajina Nemecko URL Link na plný text Kategória publikačnej činnosti ADC Číslo archívnej kópie 48518 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
nerozpoznaný
Názov Efficient light-induced pK(a) modulation coupled to base-catalyzed photochromism Aut.údaje Johannes Gurke ... [et al.] Autor Gurke Johannes (20%)
Spoluautori Budzák Šimon 1982- (20%) UMBFP08 - Katedra chémie
Schmidt Bernd M. (20%)
Jacquemin Denis (20%)
Hecht Stefan (20%)
Zdroj.dok. Angewandte Chemie : international edition : a journal of the German Chemical Society. Vol. 57, no. 17 (2018), pp. 4797-4801. - Weinheim : Wiley-VCH, 2018 Kľúč.slová fotoprepínače - photoswitches acidity aromaticity diarylethenes fotochromizmus - photochromism Jazyk dok. angličtina Krajina Nemecko Systematika 54 Anotácia Photoswitchable acid-base pairs, whose pK(a) values can be reversibly altered, are attractive molecular tools to control chemical and biological processes with light. A significant, light-induced pK(a) change of three units in aqueous medium has been realized for two thermally stable states, which can be interconverted using UV and green light. The light-induced pK(a) modulation is based on incorporating a 3-H-thiazol-2-one moiety into the framework of a diarylethene photoswitch, which loses the heteroaromatic stabilization of the negatively charged conjugate base upon photochemical ring closure, and hence becomes significantly less acidic. In addition, the efficiency of the photoreactions is drastically increased in the deprotonated state, giving rise to catalytically enhanced photochromism. It appears that protonation has a significant influence on the shape of the ground- and excited-state potential energy surfaces, as indicated by quantum-chemical calculations. Kategória publikačnej činnosti ADC Číslo archívnej kópie 43297 Kategória ohlasu LVOV, Andrey G. - KHUSNIYAROV, Marat M. - SHIRINIAN, Valerii Z. Azole-based diarylethenes as the next step towards advanced photochromic materials. In Journal of photochemistry and photobiology C : photochemistry reviews. ISSN 1389-5567, 2018, vol. 36, pp. 1-23.
KOEPPE, Benjamin - RUEHL, Steffen - ROEMPP, Florian. Towards more effective, reversible pH control by visible light alone : a thioindigo photoswitch undergoing a strong pK(a) modulation by isomer-specific hydrogen bonding. In ChemPhotoChem. ISSN 2367-0932, 2019, vol. 3, no. 2, pp. 71-74.
NIHEI, Masayuki - YANAI, Yuta - NATKE, Dominik - TAKAYAMA, Ryo - KATO, Marina - SEKINE, Yoshihiro - RENZ, Franz - OSHIO, Hiroki. Solid-state hydrogen-bond alterations in a [Co2Fe2] complex with bifunctional hydrogen-bonding donors. In CHemistry - a European journal. ISSN 0947-6539, 2019, vol. 25, no. 31, pp. 7449-7452.
GOLE, Bappaditya - KAUFFMANN, Brice - MAURIZOT, Victor - HUC, Ivan - FERRAND, Yann. Light-controlled conformational switch of an aromatic oligoamide foldamer. In Angewandte Chemie : international edition. ISSN 1433-7851, 2019, vol. 58, no. 24, pp. 8063-8067.
PARSONS, Drew F. - SALIS, Andrea. A thermodynamic correction to the theory of competitive chemisorption of ions at surface sites with nonelectrostatic physisorption. In Journal of chemical physics. ISSN 0021-9606, 2019, vol. 151, no. 2.
LIU, Di - SPONZA, Alvaro D. - YANG, Dandan - CHIU, Melanie. Modulating polymer dispersity with light : cationic polymerization of vinyl ethers using photochromic initiators. In Angewandte Chemie : international edition. ISSN 1433-7851, 2019, vol. 58, no. 45, pp. 16210-16216.
AMOUROUX, Baptiste - ROUX, Clement - MICHEAU, Jean-Claude - GAUFFRE, Fabienne - COUDRET, Christophe. A photochemical determination of luminescence efficiency of upconverting nanoparticles. In Beilstein journal of organic chemistry. ISSN 1860-5397, 2019, vol. 15, pp. 2671-2677.
MIZUTSU, Ryo - ASATO, Ryosuke - MARTIN, Colin J. - YAMADA, Mihoko - NISHIKAWA, Yoshiko - KATAO, Shohei - YAMADA, Miku - NAKASHIMA, Takuya - KAWAI, Tsuyoshi. Photo-Lewis acid generator based on radical-free 6 pi photo-cyclization reaction. In Journal of the American chemical society. ISSN 0002-7863, 2019, vol. 141, no. 51, pp. 20043-20047.
LVOV, Andrey G. - YADYKOV, Anton V. - LYSSENKO, Konstantin A. - HEINEMANN, Frank W. - SHIRINIAN, Valerii Z. - KHUSNIYAROV, Marat M. Reversible shifting of a chemical equilibrium by light : the case of keto-enol tautomerism of a beta-ketoester. In Organic letters. ISSN 1523-7060, 2020, vol. 22, no. 2, pp. 604-609.
BERTON, Cesare - BUSIELLO, Daniel Maria - ZAMUNER, Stefano - SOLARI, Euro - SCOPELLITI, Rosario - FADAEI-TIRANI, Farzaneh - SEVERIN, Kay - PEZZATO, Cristian. Thermodynamics and kinetics of protonated merocyanine photoacids in water. In Chemical science. ISSN 2041-6520, 2020, vol. 11, no. 32, pp. 8457-8468.
LUDWIG, Jannis - HELBERG, Julian - ZIPSE, Hendrik - HERGES, Rainer. Azo-dimethylaminopyridine-functionalized Ni(II)-porphyrin as a photoswitchable nucleophilic catalyst. In Beilstein journal of organic chemistry. ISSN 1860-5397, 2020, vol. 16, pp. 2119-2126.
KAISER, Christoph - HALBRITTER, Thomas - HECKEL, Alexander - WACHTVEITL, Josef. Proton-transfer dynamics of photoacidic merocyanines in aqueous solution. In Chemistry - a European journal. ISSN 0947-6539, 2021, vol. 27, no. 35, pp. 9160-9173.
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Názov Excited state intramolecular proton transfer in julolidine derivatives: an ab initio study Aut.údaje Šimon Budzák, Denis Jacquemin Autor Budzák Šimon 1982- (60%) UMBFP08 - Katedra chémie
Spoluautori Jacquemin Denis (40%)
Zdroj.dok. Physical Chemistry Chemical Physics. Vol. 20, no. 38 (2018), pp. 25031-25038. - Cambridge : The Royal Society of Chemistry (RSC), 2018 Kľúč.slová julolidine excited-state proton transfer Jazyk dok. angličtina Krajina Veľká Británia Systematika 54 Anotácia We have studied, using ab initio tools, a series of recently prepared fluorescent julolidine derivatives, undergoing Excited State Intramolecular Proton Transfer (ESIPT). We show that the computed free energy change in the excited state (Delta G(ES)) can be used to predict the preference for enol, keto, or dual emission. Indeed, two julolidine molecules experimentally show dual emission, consistent with our finding of a small DGES. In agreement with experimental outcomes the complexation between the ESIPT centre and BF2 increases the rigidity of the fluorophore and greatly facilitates emission at energies close to the original enol (E*) fluorescence band. The protonation of the imino group also suppresses ESIPT and sole E* emission is obtained. We disclose that chemical substitution can significantly tune the radiationless deactivation of the enol related to the C=N bond rotation of the ESIPT centre. While there is a significant barrier for the experimentally studied compounds we have Kategória publikačnej činnosti ADC Číslo archívnej kópie 43299 Kategória ohlasu SUN, Xiaofei - KONG, Chuipeng - ZHANG, Hongxing. Sensing mechanism of a fluorescent probe for thiophenols : invalidity of excited-state intramolecular proton transfer mechanism. In Spectrochimica acta. Part A : molecular and biomolecular spectroscopy. ISSN 1386-1425, 2020, vol. 231, art. no. 118129, pp. 1-7.
DAVID, Ezhumalai - COLOMBO, Alessia - DRAGONETTI, Claudia - PALANISAMI, Nallasamy. Novel ferrocene-appended beta-ketoimines and related BF2 derivatives with significant aggregation-induced emission and second-order nonlinear optical properties. In Chemistry : a European journal. ISSN 0947-6539, 2021, vol. 27, no. 24, pp. 7124-7137.
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Názov Accurate excited-state geometries: a CASPT2 and coupled-cluster reference database for small molecules Aut.údaje Šimon Budzák, Giovanni Scalmani, Denis Jacquemin Autor Budzák Šimon 1982- (40%) UMBFP08 - Katedra chémie
Spoluautori Scalmani Giovanni (20%)
Jacquemin Denis (40%)
Zdroj.dok. Journal of Chemical Theory and Computation. Vol. 13, no. 12 (2017), pp. 6237-6252. - Washington : The American Chemical Society, 2017 Kľúč.slová excitované stavy predpovede geometrií metódy spriahnutých klastrov CASPT2 Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 41443 Kategória ohlasu MARSILI, Emanuele - PRLJ, Antonio - CURCHOD, Basile F. E. Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules. In Physical chemistry chemical physics. ISSN 1463-9076, 2021, vol. 23, no. 23, pp. 12945-12949.
CAYLAK, Onur - BAUMEIER, Bjorn. Excited-state geometry optimization of small molecules with many-body green's functions theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2021, vol. 17, no. 2, pp. 879-888.
KRETZ, Bernhard - EGGER, David A. Accurate molecular geometries in complex excited-state potential energy surfaces from time-dependent density functional theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2021, vol. 17, no. 1, pp. 357-366.
GROTJAHN, Robin - LAUTER, Gregor J. - HAASLER, Matthias - KAUPP, Martin. Evaluation of local hybrid functionals for electric properties : dipole moments and static and dynamic polarizabilities. In Journal of physical chemistry A. ISSN 1089-5639, 2020, vol. 124, no. 40, pp. 8346-8358.
GROTJAHN, Robin - KAUPP, Martin. Validation of local hybrid functionals for excited states : structures, fluorescence, phosphorescence, and vibronic spectra. In Journal of chemical theory and computation. ISSN 1549-9618, 2020, vol. 16, no. 9, pp. 5821-5834.
VIKRAMADITYA, Talapunur - LIN, Shiang-Tai. Accurate prediction of vertical emission from excited-state tuning of range-separated density functional theory. In Journal of physical chemistry C. ISSN 1932-7447, 2020, vol. 124, no. 33, pp. 17964-17970.
LI YUAN-YUAN - HU ZHU-BIN - SUN HAI-TAO - SUN ZHEN-RONG. Density functional theory studies on the excited-state properties of Bilirubin molecule. In Acta physica Sinica. ISSN 1000-3290, 2020, vol. 69, no. 16, pp. [1-8].
PARK, Jae Woo - AL-SAADON, Rachael - MACLEOD, Matthew K. - SHIOZAKI, Toru - VLAISAVLJEVICH, Bess. Multireference electron correlation methods : journeys along potential energy surfaces. In Chemical reviews. ISSN 0009-2665, 2020, vol. 120, no. 13, pp. 5878-5909.
SCOTT, Thais R. - HERMES, Matthew R. - SAND, Andrew M. - OAKLEY, Meagan S. - TRUHLAR, Donald G. - GAGLIARDI, Laura. Analytic gradients for state-averaged multiconfiguration pair-density functional theory. In Journal of chemical physics. ISSN 0021-9606, 2020, vol. 153, no. 1.
WANG, Jun - DURBEEJ, Bo. How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries? In Journal of computational chemistry. ISSN 0192-8651, 2020, vol. 41, no. 18, pp. 1718-1729.
FANG, Changfeng - DURBEEJ, Bo. Calculation of free-energy barriers with TD-DFT : a case study on excited-state proton transfer in indigo. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 40, pp. 8485-8495.
GROTJAHN, Robin - FURCHE, Filipp - KAUPP, Martin. Development and implementation of excited-state gradients for local hybrid functionals. In Journal of chemical theory and computation. ISSN 1549-9618, 2019, vol. 15, no. 10, pp. 5508-5522.
DASH, Monika - FELDT, Jonas - MORONI, Saverio - SCEMAMA, Anthony - FILIPPI, Claudia. Excited states with selected configuration interaction-quantum Monte Carlo : chemically accurate excitation energies and geometries. In Journal of chemical theory and computation. ISSN 1549-9618, 2019, vol. 15, no. 9, pp. 4896-4906.
CHATTOPADHYAY, Sudip. Simplified treatment of electronic structures of the lowest singlet and triplet states of didehydropyrazines. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 28, pp. 5980-5994.
SCOTT, Thais - NIEMAN, Reed - LUXON, Adam - ZHANG, Boyi - LISCHKA, Hans - GAGLIARDI, Laura - PARISH, Carol A. A multireference ab initio study of the diradical isomers of pyrazine. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 10, pp. 2049-2057.
BIJINA, Padinjare Veetil - SURESH, Cherumuttathu H. Hidden dicarbene nature of acetylenes and captodative bonding on carbon. In ChemPhysChem. ISSN 1439-4235, 2018, vol. 19, no. 23, pp. 3266-3272.
BICZYSKO, Malgorzata - KRUPA, Justyna - WIERZEJEWSKA, Maria. Theoretical studies of atmospheric molecular complexes interacting with NIR to UV light. In Faraday discussions. ISSN 1359-6640, 2018, vol. 212, pp. 421-441.
ROBINSON, David. Comparison of the transition dipole moments calculated by TDDFT with high level wave function theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2018, vol. 14, no. 10, pp. 5303-5309.
MESTER, David - NAGY, Peter R. - KALLAY, Mihaly. Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments. In Journal of chemical physics. ISSN 0021-9606, 2018, vol. 148, no. 9, pp. [1-17].
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Názov Shedding light on the photoisomerization pathway of donor-acceptor Stenhouse adducts Aut.údaje Mariangela Di Donato, Michael M. Lerch ... [et al.] Autor Di Donato Mariangela (15%)
Spoluautori Lerch Michael M. (15%)
Lapini Andrea (5%)
Laurent Adéle D. (10%)
Iagatti Alessandro (5%)
Bussotti Laura (5%)
Ihrig Svante P. (5%)
Medveď Miroslav 1971- (10%) UMBFP08 - Katedra chémie
Jacquemin Denis (5%)
Szymański Wiktor (5%)
Buma Wybren Jan (10%)
Foggi Paolo (5%)
Feringa Ben L. (5%)
Zdroj.dok. Journal of the American Chemical Society. Vol. 139, no. 44 (2017), pp. 15596-15599. - Washington : The American Chemical Society, 2017 Kľúč.slová molekulové fotoprepínače - molecular photoswitches donorno-akceptorové Stenhousove adukty ultra-fast spectroscopy DFT metóda Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Anotácia Donor-acceptor Stenhouse adducts (DASAs) are negative photochromes that hold great promise for a variety of applications. Key to optimizing their switching properties is a detailed understanding of the photoswitching mechanism, which, as yet, is absent. Here we characterize the actinic step of DASA-photoswitching and its key intermediate, which was studied using a combination of ultrafast visible and IR pump-probe spectroscopies and TD-DFT calculations. Comparison of the time-resolved IR spectra with DFT computations allowed to unambiguously identify the structure of the intermediate, confirming that light absorption induces a sequential reaction path in which a Z-E photoisomerization of C-2-C-3 is followed by a rotation around C-3-C-4 and a subsequent thermal cyclization step. First and second-generation DASAs share a common photoisomerization mechanism in chlorinated solvents with notable differences in kinetics and lifetimes of the excited states. The photogenerated intermediate of URL Link na plný text Kategória publikačnej činnosti ADC Číslo archívnej kópie 41477 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný
Názov Arylazoindazole photoswitches Podnázov facile synthesis and functionalization via SNAr substitution Aut.údaje Raquel Travieso-Puente ... [et al.] Autor Travieso-Puente Raquel (15%)
Spoluautori Budzák Šimon 1982- (14%) UMBFP08 - Katedra chémie
Chen Juan (14%)
Stacko Peter (14%)
Jastrzebski Johann T. B. H. (14%)
Jacquemin Denis (14%)
Otten Edwin (15%)
Zdroj.dok. Journal of the American Chemical Society. Vol. 139, no. 9 (2017), pp. 3328-3331. - Washington : The American Chemical Society, 2017 Kľúč.slová arylazoindazoles arylindazoly fotoprepínače - photoswitches Jazyk dok. angličtina Krajina Spojené štáty Systematika 66.0 Anotácia A straightforward synthetic route to arylazoindazoles via nucleophilic aromatic substitution is presented. Upon deprotonation of the NH group, a C(6)F(5-)substituted formazan undergoes facile cydization as a result of intermolecular nucleophilic substitution (SNAr). This new class of azo photoswitches containing an indazole five-membered heterocycle shows photochemical isomerization with high fatigue resistance. In addition, the Z-isomers have long thermal half-lives in the dark of up to several days at room temperature. The fluorinated indazole group offers a handle for further functionalization and tuning of its properties, as it is shown to be susceptible to a subsequent, highly selective nucleophilic displacement reaction. Kategória publikačnej činnosti ADC Číslo archívnej kópie 41291 Kategória ohlasu VELA, Sergi - SCHEIDEGGER, Alan - FABREGAT, Raimon - CORMINBOEUF, Clemence. Tuning the thermal stability and photoisomerization of azoheteroarenes through macrocycle strain. In Chemistry : a European journal. ISSN 0947-6539, 2021, vol. 27, no. 1, pp. 419-426.
ZHILIN, Egor S. - POLKOVNICHENKO, Michael S. - ANANYEV, Ivan V. - FERSHTAT, Leonid L. - MAKHOVA, Nina N. Novel arylazo-1,2,5-oxadiazole photoswitches : synthesis, photoisomerization and nitric oxide releasing properties. In ChemPhotoChem. ISSN 2367-0932, 2020, vol. 4, no. 12, pp. 5346-5354.
JANARDHANAN, Jith C. - BHASKARAN, Rasmi P. - PRAVEEN, Vakayil K. - MANOJ, Narayanapillai - BABU, Beneesh P. Transition-metal-catalyzed syntheses of indazoles. In Asian journal of organic chemistry. ISSN 2193-5807, 2020, vol. 9, no. 10, pp. 1410-1431.
MU, Ge - WEN, Zhili - WU, Judy I-Chia - TEETS, Thomas S. Azo-triazolide bis-cyclometalated Ir(III) complexes via cyclization of 3-cyanodiarylformazanate ligands. In Dalton transactions. ISSN 1477-9226, 2020, vol. 49, no. 12, pp. 3775-3785.
KENNEDY, Aaron D. W. - SANDLER, Isolde - ANDREASSON, Joakim - HO, Junming - BEVES, Jonathon E. Visible-light photoswitching by azobenzazoles. In Chemistry : a European journal. ISSN 0947-6539, 2020, vol. 26, no. 5, pp. 1103-1110.
HUANG, He - LAMBERT, Tristan H. Electrophotocatalytic SNAr reactions of unactivated aryl fluorides at ambient temperature and without base. In Angewandte Chemie : international edition. ISSN 1433-7851, 2020, vol. 59, no. 2, pp. 658-662.
HANOPOLSKYI, Anton - DE, Soumen - BIALEK, Michal J. - DISKIN-POSNER, Yael - AVRAM, Liat - FELLER, Moran - KLAJN, Rafal. Reversible switching of arylazopyrazole within a metal-organic cage. In Beilstein journal of organic chemistry. ISSN 1860-5397, 2019, vol. 15, pp. 2398-2407.
VELA, Sergi - KRUGER, Constantin - CORMINBOEUF, Clemence. Exploring chemical space in the search for improved azoheteroarene-based photoswitches. In Physical chemistry chemical physics. ISSN 1463-9076, 2019, vol. 21, no. 37, pp. 20782-20790.
ZHANG, Zhao-Yang - HE, Yixin - ZHOU, Ying - YU, Chunyang - HAN, Lu - LI, Tao. Pyrazolylazophenyl ether-based photoswitches : facile synthesis, (near-)quantitative photoconversion, long thermal half-life, easy functionalization, and versatile applications in light-responsive systems. In Chemistry : a European journal. ISSN 0947-6539, 2019, vol. 25, no. 58, pp. 13402-13410.
MAO, Jianyou - WANG, Zhiting - XU, Xinyu - LIU, Guoqing - JIANG, Runsheng - GUAN, Haixing - ZHENG, Zhipeng - WALSH, Patrick J. Synthesis of indoles through domino reactions of 2-fluorotoluenes and nitriles. In Angewandte Chemie : international edition. ISSN 1433-7851, 2019, vol. 58, no. 32, pp. 11033-11038.
GARCIA-AMOROS, Jaume - MAERZ, Benjamin - REIG, Marta - CUADRADO, Alba - BLANCAFORT, Lluis - SAMOYLOVA, Elena - VELASCO, Dolores. Picosecond switchable azo dyes. In Chemistry : a European journal. ISSN 0947-6539, 2019, vol. 25, no. 32, pp. 7726-7732.
KUMAR, Rahul - RAVI, Chitrakar - JOSHI, Abhisek - SEMWAL, Rashmi - ADIMURTHY, Subbarayappa. Catalyst-free azo-arylation of arenes/heteroarenes at room temperature. In Chemistryselect. ISSN 2365-6549, 2019, vol. 4, no. 19, pp. 5740-5744.
CRESPI, Stefano - SIMETH, Nadja A. - BELLISARIO, Alfredo - FAGNONI, Maurizio - KOENIG, Burkhard. Unraveling the thermal isomerization mechanisms of heteroaryl azoswitches : phenylazoindoles as case study. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 9, pp. 1814-1823.
CRESPI, Stefano - SIMETH, Nadja A. - KOEINIG, Burkhard. Heteroaryl azo dyes as molecular photoswitches. In Nature reviews chemistry. ISSN 2397-3358, 2019, vol. 3, no. 3, pp. 133-146.
HONEYCUTT, Aaron P. - HOOVER, Jessica M. Nickel-catalyzed oxidative decarboxylative annulation for the synthesis of heterocycle-containing phenanthridinones. In Organic letters. ISSN 1523-7060, 2018, vol. 20, no. 22, pp. 7216-7219.
PURKAYASTHA, Atanu - FRONTERA, Antonio - GANGULY, Rakesh - MISRA, Tarun K. Synthesis, structures, and investigation of noncovalent interactions of 1,3-dimethyl-5-(4 '/3 '-pyridylazo)-6-aminouracil and their Ni(II) complexes. In Journal of molecular structure. ISSN 0022-2860, 2018, vol. 1170, pp. 70-81.
JANARDHANAN, Jith C. - MISHRA, Rakesh K. - DAS, Gourab - SINI, Suresh - JAYAMURTHY, Purushothaman - SURESH, Cherumuttathu H. - PRAVEEN, Vakayil K. - MANOJ, Narayanapillai - BABU, Beneesh P. Functionalizable 1H-indazoles by palladium catalyzed aza-nenitzescu reaction : pharmacophores to donor-acceptor type multi-luminescent fluorophores. In Asian journal of organic chemistry. ISSN 2193-5807, 2018, vol. 7, no. 10, pp. 2094-2104.
STRICKER, Lucas - BOECKMANN, Marcus - KIRSE, Thomas M. - DOLTSINIS, Nikos L. - RAVOO, Bart Jan. Arylazopyrazole photoswitches in aqueous solution : substituent effects, photophysical properties, and host-guest chemistry. In Chemistry : a European journal. ISSN 0947-6539, 2018, vol. 24, no. 34, pp. 8639-8647.
ZHOU, Quan - HONG, Xi - CUI, He-Zhen - HUANG, Shuang - YI, Ying - HOU, Xiu-Feng. The construction of C-N, C-O, and C(sp(2))-C(sp(3)) bonds from fluorine-substituted 2-aryl benzazoles for direct synthesis of N-, O-, C-functionalized 2-aryl benzazole derivatives. In Journal of organic chemistry. ISSN 0022-3263, 2018, vol. 83, no. 12, pp. 6363-6372.
ČECHOVÁ, Lucie - KIND, Jonas - DRAČÍNSKÝ, Martin - FILO, Juraj - JANEBA, Zlatko - THIELE, Christina M. - CIGÁŇ, Marek - PROCHÁZKOVÁ, Eliška. Photoswitching behavior of 5-phenylazopyrimidines : in situ irradiation NMR and optical spectroscopy combined with theoretical methods. In Journal of organic chemistry. ISSN 0022-3263, 2018, vol. 83, no. 11, pp. 5986-5998.
NASKAR, Kaushik - MAITY, Suvendu - JANA, Srikanta - DUTTA, Basudeb - TANAKA, Shinnosuke - MALLICK, Debashis - AKITSU, Takashiro - SINHA, Chittaranjan. Arylazoimidazole coordinated and naphthalene-dicarboxylato bridged polymers of Co(II) and photochromic Zn(II) complexes. In Crystal growth and design. ISSN 1528-7483, 2018, vol. 18, no. 5, pp. 2986-2997.
MANDAL, Anup - SELVAKUMAR, Jayaraman - DANA, Suman - MUKHERJEE, Upasana - BAIDYA, Mahiuddin. A cross-dehydrogenative annulation strategy towards synthesis of polyfluorinated phenanthridinones with copper. In Chemistry : a European journal. ISSN 0947-6539, 2018, vol. 24, no. 14, pp. 3448-3454.
SIMETH, Nadja A. - CRESPI, Stefano - FAGNONI, Maurizio - KOENIG, Burkhard. Tuning the thermal isomerization of phenylazoindole photoswitches from days to nanoseconds. In Journal of the American chemical society. ISSN 0002-7863, 2018, vol. 140, no. 8, pp. 2940-2946.
WIEMANN, Maike - NIEBUHR, Rebecca - JUAN, Alberto - CAVATORTA, Emanuela - RAVOO, Bart Jan - JONKHEIJM, Pascal. Photo-responsive bioactive surfaces based on cucurbit[8]uril-mediated host-guest interactions of arylazopyrazoles. In Chemistry : a European journal. ISSN 0947-6539, 2018, vol. 24, no. 4, pp. 813-817.
BARBON, Stephanie M. - BUDDINGH, Jasmine V. - MAAR, Ryan R. - GILROY, Joe B. Boron difluoride adducts of a flexidentate pyridine-substituted formazanate ligand : property modulation via protonation and coordination chemistry. In Inorganic chemistry. ISSN 0020-1669, 2017, vol. 56, no. 19, pp. 12003-12011.
MESGAR, Milad - DAUGULIS, Olafs. Synthesis of 1,2-Bis(trifluoromethylthio)arenes via aryne intermediates. In Organic letters. ISSN 1523-7060, 2017, vol. 19, no. 16, pp. 4247-4250.
HE, Yixin - SHANGGUAN, Zhichun - ZHANG, Zhao-Yang - XIE, Mingchen - YU, Chunyang - LI, Tao. Azobispyrazole family as photoswitches combining (near-) quantitative bidirectional isomerization and widely tunable thermal half-lives from hours to years. In Angewandte Chemie : international edition. ISSN 1433-7851, 2021, vol. 60, no. 30, pp. 16539-16546.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný
Názov Calculations of n→π* Transition Energies Podnázov comparisons between TD-DFT, ADC, CC, CASPT2, and BSE/GW descriptions Aut.údaje Cloé Azarias ... [et al.] Autor Azarias Cloe (20%)
Spoluautori Habert Chloé (16%)
Budzák Šimon 1982- (16%) UMBFP08 - Katedra chémie
Blase Xavier (16%)
Duchemin Ivan (16%)
Jacquemin Denis (16%)
Zdroj.dok. The Journal of Physical Chemistry A. Vol. 121, no. 32 (2017), pp. 6122-6134. - Washington : The American Chemical Society, 2017 Kľúč.slová transition energies prechodové energie TDDFT BSE/GW Jazyk dok. angličtina Krajina Spojené štáty Anotácia Using a large panel of theoretical approaches, namely, CC2, CCSD, CCSDR(3), CC3, ADC(2), ADC(3), CASPT2, time-dependent density functional theory (TD-DFT), and BSE/evGW, the two latter combined with different exchange-correlation functionals, we investigate the lowest singlet transition in 23 n ->pi* compounds based on the nitroso, thiocarbonyl, carbonyl, and diazo chromophores. First, for 16 small derivatives we compare the transition energies provided by the different wave function approaches to define theoretical best estimates. For this set, it surprisingly turned out that ADC(2) offers a better match with CC3 than ADC(3). Next, we use 10 functionals belonging to the "LYP" and "M06" families and compare the TD-DFT and the BSE/evGW descriptions. The BSE/evGW results are less sensitive than their TD-DFT counterparts to the selected functional, especially in the M06 series. Nevertheless, BSE/evGW delivers larger errors than TD-CAM-B3LYP, which provides extremely accurate results in th Kategória publikačnej činnosti ADC Číslo archívnej kópie 41298 Kategória ohlasu ZIAEI, Vafa - BREDOW, Thomas. Simple many-body based screening mixing ansatz for improvement of GW/Bethe-Salpeter equation excitation energies of molecular systems. In Physical review B. ISSN 2469-9950, 2017, vol. 96, no. 19.
GUI, Xin - HOLZER, Christof - KLOPPER, Wim. Accuracy assessment of GW starting points for calculating molecular excitation energies using the bethe-salpeter formalism. In Journal of chemical theory and computation. ISSN 1549-9618, 2018, vol. 14, no. 4, pp. 2127-2136.
HOLZER, Christof - KLOPPER, Wim. Communication : a hybrid Bethe-Salpeter/time-dependent density-functional-theory approach for excitation energies. In Journal of chemical physics. ISSN 0021-9606, 2018, vol. 149, no. 10, pp. [1-5].
ZIAEI, Vafa - BREDOW, Thomas. Screening mixing GW/Bethe-Salpeter approach for triplet states of organic molecules. In Journal of physics : condensed matter. ISSN 0953-8984, 2018, vol. 30, no. 39.
PATTERSON, C. H. Photoabsorption spectra of small Na clusters : TDHF and BSE versus CI and experiment. In Physical review materials. ISSN 2475-9953, 2019, vol. 3, no. 4, pp. 1-14.
ZHAO, Luning - NEUSCAMMAN, Eric. Variational excitations in real solids : optical gaps and insights into many-body perturbation theory. In Physical review letters. ISSN 0031-9007, 2019, vol. 123, no. 3, pp. 1-6.
KEMPFER-ROBERTSON, Emily M. - PIKE, Thomas Dane - THOMPSON, Lee M. Difference projection-after-variation double-hybrid density functional theory applied to the calculation of vertical excitation energies. In Journal of chemical physics. ISSN 0021-9606, 2020, vol. 153, no. 7.
ZULUAGA, Camilo - SPATA, Vincent A. - MATSIKA, Spiridoula. Benchmarking quantum mechanical methods for the description of charge-transfer states in pi-stacked nucleobases. In Journal of chemical theory and computation. ISSN 1549-9618, 2021, vol. 17, no. 1, pp. 376-387.
RYBCZYNSKI, Patryk - KACZMAREK-KEDZIERA, Anna. BODIPY dimers : structure, interaction, and absorption spectrum. In Structural chemistry. ISSN 1040-0400, 2021, vol. 32, no. 3, pp. 953-965.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný