A DFT/TD-DFT study of thiazolidinedione derivative in dimethylformamide: Cooperative roles of hydrogen bondings, electronic and vibrational spectra

被引：14

作者：

Wang, Dandan ^{[1
]}

Lu, Rui ^{[2
]}

Yuan, Minghu ^{[1
]}

Fu, Aiping ^{[3
]}

Chu, Tianshu ^{[1
,3
]}

机构：

[1] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

[2] Qingdao Univ, Coll Med, Lab Pathogen Biol, Qingdao 266071, Peoples R China

[3] Qingdao Univ, Growing Base State Key Lab, Lab New Fiber Mat & Modern Text, Inst Computat Sci & Engn, Qingdao 266071, Peoples R China

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2014年 / 125卷

基金：

中国国家自然科学基金;

关键词：

The time-dependent density functional theory; Hydrogen bonding dynamics; Hydrogen-bonding strengthening and weakening; Excited state; Spectral shift; Photoexcitation; EXCITED-STATE; CHARGE; PHOTOCHEMISTRY; FLUORESCENCE; DYNAMICS; ENERGETICS; SOLVENTS; METHANOL; PROTEIN;

D O I：

10.1016/j.saa.2014.01.094

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The time-dependent density functional theory (TDDFT) method has been applied to investigate the thiazolidinedione (TZD) derivative A and its hydrogen-bonded complexes with dimethylformamide (DMF) (A-DMF and A-2DMF). The calculation results showed that the excited-state hydrogen bondings of O-H center dot center dot center dot O=C and N-H center dot center dot center dot O=C are strengthened and weakened in the hydrogen-bonded trimer A-2DMF, and their cooperation effect caused a blue shift in the electronic spectrum of A-2DMF. This modulation mechanism of the hydrogen-bond strengthening and weakening and its role in influencing the spectroscopy property of the TZD derivative A in DMF have been analyzed and showed in details. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：131 / 137

页数：7

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