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Title Exploring the solvatochromism of betaine 30 with ab initio tools Subtitle from accurate gas-phase calculations to implicit and explicit solvation models Author info Šimon Budzák ... [et al.] Author Budzák Šimon 1982- (20%) UMBFP08 - Katedra chémie
Co-authors Jaunet-Lahary Titouan (16%)
Laurent Adéle D. (16%)
Laurence Christian (16%)
Medveď Miroslav 1971- (16%) UMBFP08 - Katedra chémie
Jacquemin Denis (16%)
Source document Chemistry - A European Journal. Vol. 23, no. 17 (2017), pp. 4108-4119. - Weinheim : Wiley-VCH, 2017 Keywords solvatochromism solvatochromizmus betain 30 Language English Country Germany Annotation Betaine 30 is known for the extraordinary solvatochromism of its visible absorption band that goes from lambda=882 nm in tetrachloromethane to lambda=453 nm in water (Delta lambda=similar to 429nm). This large blueshift partly originates from a dramatic decrease of the dipole moment upon excitation. Despite several decades of research, experimental works still disagree on the exact value of the excess dipole moment, the orientation of the dipole moment of the excited-state, the role and amplitude of the change of the polarisability upon excitation as well as on the gas-phase excitation energy. In this work, we present an in-depth theoretical investigation. First, we carefully tested several levels of theory on the model system and next calculated the electric properties of betaine 30 at the CC2 level. Our best estimates are Delta mu = -7 D for the excess dipole moment, that is, a significant decrease but no change of direction, a Delta alpha value of -120 a. u. and a gas-phase vertical excitation energy of 1.127 eV. The implicit solvation models are able to reproduce the experimental trends, with large correlation coefficients for non-hydrogen-bond-donating solvents, the smallest rootmean-square deviation error being reached with the vertical excitation model (VEM). The explicit effective fragment potential method combined with time-dependent density functional theory (TD-DFT) in a QM/MM framework provides accurate estimates for hydrogen-bond-donating solvents, whereas the addition of a dispersion correction is needed to restore the correct solvatochromic direction in tetrachloromethane. Public work category ADC No. of Archival Copy 41297 Repercussion category BRANDAO, Idney - FRANCO, Leandro R. - FONSECA, Tertius L. - CASTRO, Marcos A. - GEORG, Herbert C. Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for merocyanine dyes. In Journal of chemical physics. ISSN 0021-9606, 2017, vol. 146, no. 22.
CATALAN, Javier - REICHARDT, Christian. Solvation by glycerol at temperatures from 353 to 77 K: its solvatochromic characterization and use to block the molecular structure of conformationally flexible structures. In Journal of physical chemistry A. ISSN 1089-5639, 2017, vol. 121, no. 38, pp. 7114-7120.
PRAMOD, A. G. - RENUKA, G. G. - SHIVASHANKAR, K. - BOREGOWDA, P. - NADAF, Y. F. Solvent influence on the photophysical properties of 4-(2-oxo-2H-benzo[h]chromen-4-ylmethoxy)-benzaldehyde. In AIP conference proceedings : 2nd international conference on condensed matter and applied physics, Bikaner, 24th-25th November 2017. Melville : American institute of physics, 2018. ISBN 978-0-7354-1648-2, pp. [1-4].
MERA-ADASME, Raul - DOMINGUEZ, Moises. A computationally-derived model for the solvatochromism of p-phenolates with high predictive power. In Physical chemistry chemical physics. ISSN 1463-9076, 2018, vol. 20, no. 26, pp. 18127-18132.
LI, Kai - SU, Xi - WANG, Yixuan - TAO, Furong - CUI, Yuezhi - ZHANG, Huayong - LI, Tianduo. D-pi-a type barbituric derivatives : aggregation induced emission, mechanofluorochromic and solvatochromic properties. In Journal of luminescence. ISSN 0022-2313, 2018, vol. 203, pp. 50-58.
MERA-ADASME, Raul - CAROLI REZENDE, Marcos - DOMINGUEZ, Moises. On the physical-chemical nature of solvent polarizability and dipolarity. In Spectrochimica acta. Part A : molecular and biomolecular spectroscopy. ISSN 1386-1425, 2020, vol. 229, art. no. 118008, pp. 1-6.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
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Title Solvatochromic shifts in UV-Vis absorption spectra: the challenging case of 4‑nitropyridine N‑oxide Author info Šimon Budzák ... [et al.] Author Budzák Šimon 1982- (30%)
Co-authors Laurent Adéle D. (15%)
Laurence Christian (15%)
Medveď Miroslav 1971- (15%) UMBFP08 - Katedra chémie
Jacquemin Denis (25%)
Source document Journal of Chemical Theory and Computation. Vol. 12, no. 4 (2016), pp. 1919-1929. - Washington : The American Chemical Society, 2016 Keywords adsorpčné spektrá - adsorption spectra solvatochromické posuny - solvatochromic shifts Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 37635 Repercussion category RAMLI, Mariam Fadzlina - LIM, Wen Huei - ISHAK, Izwan - SU'AIT, Mohd Sukor - GAN, Seng Neon - PHANG, Sook-Wai. Adhesion improvement of polyaniline counter electrode in dye-sensitized solar cell using bio-based alkyd. In Applied physics a-materials science & processing. ISSN 0947-8396, 2021, vol. 127, no. 5, pp. [1-9].
BLASIAK, Bartosz - BEDNARSKA, Joanna D. - CHOLUJ, Marta - GORA, Robert W. - BARTKOWIAK, Wojciech. Ab initio effective one-electron potential operators : applications for charge-transfer energy in effective fragment potentials. In Journal of computational chemistry. ISSN 0192-8651, 2021, vol. 42, no. 6, pp. 398-411.
KARMAKAR, Neeraj Kumar - PANDEY, Swati - PANDEY, Ravindra Kumar - SHUKLA, Shiv Shankar. Solvatochromism : a tool for solvent discretion for UV-Vis spectroscopic studies. In Applied spectroscopy reviews. ISSN 0570-4928, 2021, vol. 56, no. 6, pp. 513-529.
LEHR, Andreas - JAEGER, Marc - GLEDITZSCH, Martin - RIVIC, Filip - SCHAEFER, Rolf. Optical absorption of atomically-precise Sn-14 nanoclusters : the antagonistic interplay of ligand stabilization, molecular symmetry, and solvatochromism. In Journal of physical chemistry letters. ISSN 1948-7185, 2020, vol. 11, no. 18, pp. 7827-7831.
LINDIC, Mirko Matthias - ZAJONZ, Matthias - HEBESTREIT, Marie-Luise - SCHNEIDER, Michael - MEERTS, W. Leo - SCHMITT, Michael. Determination of excited state dipole moments in solution via thermochromic methods. In Methods X. ISSN 2215-0161, 2020, vol. 7, art. no. 101101, pp. 1-12.
SHEN, Yang - LI, Xiang - YE, Jinting - QIU, Yongqing. A DFT study on second-order NLO properties of bis-cyclometalated Iridium (III) complexes with chelating dicarbene auxiliary ligands. In Computational and theoretical chemistry. ISSN 2210-271X, 2019, vol. 1163, art. no. 112535, pp. 1-7.
ALIPOUR, Mojtaba. Theoretical prediction of valence and Rydberg excited states : Minnesota exchange-correlation functionals vs symmetry adapted cluster-configuration interaction. In International journal of quantum chemistry. ISSN 0020-7608, 2019, vol. 119, no. 11, pp. 1-8.
GIOVANNINI, Tommaso - MACCHIAGODENA, Marina - AMBROSETTI, Matteo - PUGLISI, Alessandra - LAFIOSCA, Piero - LO GERFO, Giulia - EGIDI, Franco - CAPPELLI, Chiara. Simulating vertical excitation energies of solvated dyes : from continuum to polarizable discrete modeling. In International journal of quantum chemistry. ISSN 0020-7608, 2019, vol. 119, no. 1, special no.
PHANG, Sook Wai - RAMLI, Mariam Fadzlina - KHONG, Choy Hung - LIM, Wen Huei - GAN, Seng Neon. Effect of titanium dioxide on adhesion and conductivity behavior of polyaniline/alkyd composite for solar cell application. In Macromolecular symposia. ISSN 1022-1360, 2018, vol. 382, no. 1, special no.
REINHARDT, Maxwell - DALGLEISH, Simon - SHUKU, Yoshiaki - REISSIG, Louisa - MATSUSHITA, Michio M. - CRAIN, Jason - AWAGA, Kunio - ROBERTSON, Neil. Molecular and thin film properties of cobalt half-sandwich compounds for optoelectronic application. In Physical chemistry chemical physics. ISSN 1463-9076, 2017, vol. 19, no. 9, pp. 6768-6776.
ALIPOUR, Mojtaba - DAMIRI, Samaneh. Development of a novel index for analysis of electronically excited states. In ChemPhysChem. ISSN 1439-4235, 2017, vol. 18, no. 5, pp. 480-487.
HOLZER, Brigitte - BINTINGER, Johannes - LUMPI, Daniel - CHOI, Christopher - KIM, Youngwan - STOEGER, Berthold - HAMETNER, Christian - MARCHETTI-DESCHMANN, Martina - PLASSER, Felix - HORKEL, Ernst - KYMISSIS, Ioannis - FROEHLICH, Johannes. Color fine-tuning of optical materials through rational design. In ChemPhysChem. ISSN 1439-4235, 2017, vol. 18, no. 5, pp. 549-563.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised