Elaboration and controlling excited state double proton transfer mechanism of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol
نویسندگان
چکیده
In the present work, we theoretically illuminate the excited state double proton transfer (ESDPT) process about a novel synthesized system 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol (BBTD). Minor changes of both structure and charge redistribution deriving from photoexcitation result in obviously different excited state dynamical process. Exploration about our constructed S1-state potential energy surface (PES) indicates a stepwise ESDPT mechanism for BBTD. In addition, we present a new mechanism about regulating and controlling stepwise ESDPT process via external electric field.
منابع مشابه
Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives.
The excited state intramolecular proton transfer (ESIPT) mechanisms of 2-(2-hydroxyphenyl)benzoxazole (HBO), bis-2,5-(2-benzoxazolyl)-hydroquinone (BBHQ) and 2,5-bis(5'-tert-butyl-benzoxazol-2'-yl)hydroquinone (DHBO) have been investigated using time-dependent density functional theory (TDDFT). The calculated vertical excitation energies based on the TDDFT method reproduced the experimental abs...
متن کاملPhotoinduced Electron Transfer Reactions of Highly Conjugated Thiophenes for Initiation of Cationic Polymerization and Conjugated Polymer Formation
Photoinduced electron transfer reactions of highly conjugated thiophene derivatives, 4,7-di(2,3dihydrothieno[3,4-b][1,4]dioxin-5-yl)benzo[1,2,5]thiadiazole (DTDT) and 5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5yl)-2,3-di(thiophen-2-yl)quinoxaline (DTDQ), with diphenyliodonium hexafluorophosphate (Ph2I PF6 −) and triphenylsulfonium hexafluorophosphate (Ph3S PF6 −) were investigated by laser fl...
متن کاملModulation of internuclear communication in multinuclear Ruthenium(II) polypyridyl complexes
The synthesis and characterization of dinuclear ruthenium polypyridyl complexes based on the bridging ligands 1,3-bis-(5’-(pyridin-2’’-yl)-1’H-1’,2’,4’-triaz-3’-yl)-benzene, 1,4-bis-(5’-(pyridin-2’’-yl)-1’H-1’,2’,4’-triaz-3’-yl)-benzene, 2,5-bis-(5’-(pyridin-2’’yl)-1’H-1’,2’,4’-triaz-3’-yl)-thiophene, 2,5-bis-(5’-(pyrazin-2’’-yl)-1’H-1’,2’,4’-triaz3’-yl)-thiophene, and of their mononuclear anal...
متن کاملFacile and convenient synthesis of new thieno[2,3-b]-thiophene derivatives.
A facile and convenient synthesis of bis(2-(1H-benzo[d]imidazol-2(3H)-ylidene)-3-oxopropanenitrile), bis((3-amino-5-(methylthio)-1H-pyrazol-4-yl)methanone) and bis(2-thioxo-1,2-dihydropyrimidine-5-carbonitrile) derivatives incorporating a thieno- [2,3-b]thiophene moiety via versatile, readily accessible diethyl 3,4-dimethylthieno-[2,3-b]thiophene-2,5-dicarboxylate is described.
متن کاملOn the Barrier to Excited-state Intramolecular Proton Transfer (esipt): the Controversial Assignment of the Spectra of 2,5-bis(2-benzoxazolyijhydroquinone in Solid Argon
The spectra of 2,5-bis( 2-benzoxazolyl)hydroquinone (BBXHQ) in solid argon at IS K reveals two species. The major species (96%) undergoes very efficient excited-state intramolecular proton transfer (ESIPT) after excitation to S,. It is assigned to the isolated BBXHQ molecule (solvated by argon atoms) in which ESIPT is not thermally activated. Either no energy barrier exists or it can be overcom...
متن کامل