Microsolvation, hydrogen bond dynamics and excited state hydrogen atom transfer mechanism of 2′,4′-dihydroxychalcone

被引：3

作者：

Ramu, Yelechakanahalli Lingaraju ^{[1
]}

Jagadeesha, Kandigowda ^{[1
]}

Shivalingaswamy, Tavarekere ^{[1
]}

Ramegowda, Mariyappa ^{[1
]}

机构：

[1] Govt Coll Autonomous, PG Dept Phys, Mandya 571401, India

来源：

CHEMICAL PHYSICS LETTERS | 2020年 / 739卷

关键词：

DHC; DHCH; DFT; TDDFT; ESIHT; DENSITY-FUNCTIONAL THEORY; PROTON-TRANSFER; CHALCONES; ABSORPTION; INHIBITORS; QUINOLINE; SPECTRA; GROWTH; ENERGY;

D O I：

10.1016/j.cplett.2019.137030

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Electronic structure of 2',4'-dihydroxychalcone (DHC) and its water complex DHC-(H2O)(4) (DHCH) at ground and first excited states were investigated by implementing the DFT and SS-TDDFT with EFP method for micro-solvation and the NBO method for charge analysis. One intramolecular and four intermolecular hydrogen bonds (HB) exist in the DHCH molecule reinforce the excited state hydrogen atom transfer from the 2'-hydroxyl group to the carbonyl group. The natural charge analysis and potential energy profiles along intramolecular HB path at ground and excited states establish the excited state hydrogen atom transfer mechanism in DHC and DHCH molecules.

引用

页数：5

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