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Optical properties of V-shaped bis-coumarins: Ab initio insights
Názov Optical properties of V-shaped bis-coumarins: Ab initio insights Aut.údaje Šimon Budzák ... [et al.] Autor Budzák Šimon 1982- (20%) UMBFP08 - Katedra chémie
Spoluautori Charaf-Eddin Azzam (20%)
Medveď Miroslav 1971- (20%) UMBFP08 - Katedra chémie
Gryko Daniel T. (20%)
Jacquemin Denis (20%)
Zdroj.dok. Computational and Theoretical Chemistry. Vol. 1076 (2016), pp. 57-64. - Amsterdam : Elsevier B.V., 2016 Kľúč.slová chémia - chemistry molekuly - molecules molecular theory Jazyk dok. angličtina Krajina Holandsko Systematika 54 Anotácia Using a series of ab initio approaches, we investigate the optical spectra of recently synthesised fluorescent bis-coumarins (Tasior et al., 2014). We show that the complex absorption spectra of several derivatives originate in the overlapping of contributions from energetically-close excited-states. These states have been carefully characterised using TD-DFT, ADC(2) and CC2 levels of theory and accounting for solvent effects using the corrected linear response PCM scheme. We show how such a refined protocol is both necessary and useful to investigate photophysics of these bis-coumarins. In addition to an analysis of the nature of the excited-states of these systems, the vibrationally-resolved spectrum was determined for the parent molecule. (C) 2015 Elsevier B.V. All rights reserved. Kategória publikačnej činnosti ADC Číslo archívnej kópie 37527 Kategória ohlasu DA ROCHA, Eduardo P. - RODRIGUES, Henrique A. - DA CUNHA, Elaine F. F. - RAMALHO, Teodorico C. Probing kinetic and thermodynamic parameters as well as solvent and substituent effects on spectroscopic probes of 2-amino-1,4-naphthoquinone derivatives. In Computational and theoretical chemistry. ISSN 2210-271X, 2016, vol. 1096, pp. 17-26.
EL-DAFRAWY, Shady M. - HASSAN, Shawky M. - FARAG, Mervat. Kinetics and mechanism of Pechmann condensation reaction over sulphated zirconia-supported zinc oxide. In Journal of materials research and technology. ISSN 2238-7854, 2020, vol. 9, no. 1, pp. 13-21.
PORNSATITWORAKUL, Suwapich - BOEKFA, Bundet - MAIHOM, Thana - TREESUKOL, Piti - NAMUANGRUK, Supawadee - JARUSSOPHON, Suwatchai - JARUSSOPHON, Nongpanga - LIMTRAKUL, Jumras. The coumarin synthesis : a combined experimental and theoretical study. In Monatshefte für Chemie. ISSN 0026-9247, 2017, vol. 148, no. 7, pp. 1245-1250.
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