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Title Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯perfluorohaloarene complexes Author info Alex Iglesias-Reguant ... [et al.] Author Iglesias-Reguant Alex (16,667%)
Co-authors Reis Heribert (16,667%)
Medveď Miroslav 1971- (16,666%) UMBFP08 - Katedra chémie
Ośmiałowski Borys (16,667%)
Zaleśny Robert 1977- (16,666%)
Luis Josep M. (16,667%)
Source document Physical Chemistry Chemical Physics. Vol. 25, no. 30 (2023), pp. 20173-20177. - Londýn : The Royal Society of Chemistry (RSC), 2023 Keywords infračervené spektrum molekulárne komplexy - molecular complexes chemické väzby Form. Descr. články - journal articles Language English Country Great Britian URL Link na plný text Public work category ADC No. of Archival Copy 53985 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
article
Title Quantifying the performances of DFT for predicting vibrationally resolved optical spectra: asymmetric fluoroborate dyes as working examples Author info Joanna Bednarska, Robert Zaleśny ... [et al.] Author Bednarska Joanna (30%)
Co-authors Zaleśny Robert 1977- (30%)
Bartkowiak Wojciech (10%)
Ośmiałowski Borys (10%)
Medveď Miroslav 1971- (10%) UMBFP08 - Katedra chémie
Jacquemin Denis (10%)
Source document Journal of Chemical Theory and Computation. Vol. 13, no. 9 (2017), pp. 4347-4356. - Washington : The American Chemical Society, 2017 Keywords vibrationally resolved spectra fluoroborate dyes density functional theory Language English Country United States of America systematics 54 Annotation This article aims at a quantitative assessment of the performances of a panel of exchange-correlation functionals, including semilocal (BLYP and PBE), global hybrids (B3LYP, PBE0, M06, BHandHLYP, M06-2X, and M06-HF), and range-separated hybrids (CAM-B3LYP, LC-omega PBE, LC-BLYP, omega B97X, and omega B97X-D), in predicting the vibrationally resolved absorption spectra of BF2-carrying compounds. To this end, for 19 difluoroborates as examples, we use, as a metric, the vibrational reorganization energy (lambda(vib)) that can be determined based on the computationally efficient linear coupling model (a.k.a. vertical gradient method). The reference values of were determined by employing the CC2 method combined with the cc-pVTZ basis set for a representative subset of molecules. To validate the performances of CC2, comparisons with experimental data have been carried out as well. This study shows that the vibrational reorganization energy, involving Huang-Rhys factors and normal-mode freque URL Link na plný text Public work category ADC No. of Archival Copy 41480 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
unrecognised
Title Synthesis and photophysical properties of novel donor-acceptor N-(pyridin-2-yl)-substituted benzo(thio)amides and their difluoroboranyl derivatives Author info Beata Jędrzejewska ... [et al.] Author Jędrzejewska Beata (20%)
Co-authors Zakrzewska Anna (10%)
Mlostoń Grzegorz (10%)
Budzák Šimon 1982- (10%) UMBFP08 - Katedra chémie
Mroczyńska Karina (10%)
Grabarz Anna M. (10%)
Kaczorowska Małgorzata A. (10%)
Jacquemin Denis (10%)
Ośmiałowski Borys (10%)
Source document The Journal of Physical Chemistry A. Vol. 120, no. 24 (2016), pp. 4116-4123. - Washington : The American Chemical Society, 2016 Keywords bodipy UV/vis and fluorescence spectroscopy TD-DFT UV/vis a fluorescenčná spektroskopia Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 37293 Repercussion category JIA, Junhui - WEN, Juanjuan. Synthesis, characterization, mechanochromism of new AIE-active organoboron compounds derived from salicylaldehyde-based acylhydrazone. In Tetrahedron letters. ISSN 0040-4039, 2021, vol. 71, art. no. 153006, pp. 1-5.
AGREN, Soumaya - CHAABENE, Marwa - ALLOUCHE, Abdul-Rahman - BEN CHAABANE, Rafik - LAHCINIE, Mohamed - BAOUAB, Mohamed Hassen. Blue highly fluorescent boranil derived from anil ligand : synthesis, characterization, experimental and theoretical evaluation of solvent effect on structures and photophysical properties. In Applied organometallic chemistry. ISSN 0268-2605, 2020, vol. 34, no. 9, pp. 1-15.
SINGH, Manpreet - VAISHALI - KUMAR, Rakesh - SINGH, Virender. Catalyst-free and metal-free approach towards synthesis of amide- and thioamide-linked beta-carboline-pyridine conjugates and estimation of their photophysical properties. In ChemistrySelect. ISSN 2365-6549, 2020, vol. 5, no. 17, pp. 5172-5179.
POTOPNYK, Mykhaylo A. 1,3,5,2-oxadiazaborinines as a class of fluorescent organoboron dyes. In Targets in heterocyclic systems : chemistry and properties. ISSN 1724-9449, 2020, vol. 24, pp. 398-418.
YUAN, Jianyong - YUAN, Yizhong - TIAN, Xiaohui - LIU, Yidan - SUN, Jinyu. Insights into the photobehavior of fluorescent oxazinone, quinazoline, and difluoroboron derivatives : molecular design based on the structure- property relationships. In Journal of physical chemistry C. ISSN 1932-7447, 2017, vol. 121, no. 14, pp. 8091-8108.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Application of spectroscopic and theoretical methods in the studies of photoisomerization and photophysical properties of the push-pull styryl-benzimidazole dyes Author info B. Jędrzejewska, B. Ośmiałowski, R. Zaleśny Author Jędrzejewska Beata (40%)
Co-authors Ośmiałowski Borys (30%)
Zaleśny Robert 1977- (30%) UMBFP08 - Katedra chémie
Source document Photochemical & Photobiological Sciences. Vol. 15, no. 1 (2016), pp. 117-128. - Cham : Springer Nature Switzerland AG, 2016 Keywords chémia - chemistry emisie izomerácie emissions isomerization Language English Country Great Britian systematics 54 Annotation The synthesis and spectroscopic properties of a series of substituted 1,3-dimethyl-2-aminostyrylbenzimid-azolium iodides are described and discussed. The products were identified by NMR, IR and UV-Vis spectroscopy and elemental analysis. Their electronic absorption and fluorescence band positions are affected by the character of the substituent and by the solvent polarity. The fluorescence decay of the dyes shows two lifetimes interpreted in terms of emission from two forms of the dye in the excited state. Moreover, the photochemical trans> cis isomerization is reported for these compounds. It occurs from the first excited singlet state of the trans isomer to the cis isomer following a trans-S-0> S-1 excitation. The electron-donating character of the substituent in a styrene moiety is one of the crucial factors influencing the photoisomerization process. The structure of the cis isomer was established by H-1 and N-15 NMR. Experimental studies are supported by the results of quantum chemical calculations. Public work category ADC No. of Archival Copy 37323 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised