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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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