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Title Excited state intramolecular proton transfer in julolidine derivatives: an ab initio study Author info Šimon Budzák, Denis Jacquemin Author Budzák Šimon 1982- (60%) UMBFP08 - Katedra chémie
Co-authors Jacquemin Denis (40%)
Source document Physical Chemistry Chemical Physics. Vol. 20, no. 38 (2018), pp. 25031-25038. - Cambridge : The Royal Society of Chemistry (RSC), 2018 Keywords julolidine excited-state proton transfer Language English Country Great Britian systematics 54 Annotation 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 Public work category ADC No. of Archival Copy 43299 Repercussion category 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.
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 Kvantovochemické štúdium priebehu vybraných atmosferických reakcií s prenosom protónu Par.title [A quantum-chemical study of reaction paths of selected atmospheric proton-transfer reactions] Subtitle diplomová práca Author info Mária Kršiaková; školiteľ diplomovej práce: Miroslav Medveď Author Kršiaková Mária
Another authors Medveď Miroslav 1971- (Školiteľ (konzultant))
Corporation Univerzita Mateja Bela . Fakulta prírodných vied . Katedra chémie , Banská Bystrica, Slovensko Issue data Banská Bystrica , 2010. - 46 s. : grafy, tab. + prílohy Note Súbežný názov angl.. - Katedra chémie Fakulta prírodných vied Univerzita Mateja Bela v Banskej Bystrici Keywords prenos protónu atmosférické reakcie rýchlostná konštanta proton transfer atmospheric reactions rate constant Language Slovak Country Slovak Republic systematics 544.18 539.125.4 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xk - Kvalifikačné práce Copy count 1, currently available 0, at library only 1 
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