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题名: A DFT/TD-DFT study of thiazolidinedione derivative in dimethylformamide: Cooperative roles of hydrogen bondings, electronic and vibrational spectra
作者: Wang, Dandan1;  Lu, Rui2;  Yuan, Minghu1;  Fu, Aiping3;  Chu, Tianshu1, 3
关键词: The time-dependent density functional theory ;  Hydrogen bonding dynamics ;  Hydrogen-bonding strengthening and weakening ;  Excited state ;  Spectral shift ;  Photoexcitation
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
发表日期: 2014-05-05
DOI: 10.1016/j.saa.2014.01.094
卷: 125, 页:131-137
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Spectroscopy
研究领域[WOS]: Spectroscopy
英文摘要: 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.
关键词[WOS]: EXCITED-STATE ;  PHOTOSYSTEM-II ;  DYNAMICS ;  DENSITY ;  CHARGE ;  PHOTOCHEMISTRY ;  FLUORESCENCE ;  METHANOL ;  SYSTEMS ;  SITE
语种: 英语
WOS记录号: WOS:000334898700018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143211
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 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

Recommended Citation:
Wang, Dandan,Lu, Rui,Yuan, Minghu,et al. A DFT/TD-DFT study of thiazolidinedione derivative in dimethylformamide: Cooperative roles of hydrogen bondings, electronic and vibrational spectra[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2014,125:131-137.
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