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A DFT/TD-DFT study of thiazolidinedione derivative in dimethylformamide: Cooperative roles of hydrogen bondings, electronic and vibrational spectra
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
2014-05-05
DOI10.1016/j.saa.2014.01.094
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
关键词[WOS]EXCITED-STATE ; PHOTOSYSTEM-II ; DYNAMICS ; DENSITY ; CHARGE ; PHOTOCHEMISTRY ; FLUORESCENCE ; METHANOL ; SYSTEMS ; SITE
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.
语种英语
WOS记录号WOS:000334898700018
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143211
专题中国科学院大连化学物理研究所
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
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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.
APA Wang, Dandan,Lu, Rui,Yuan, Minghu,Fu, Aiping,&Chu, Tianshu.(2014).A DFT/TD-DFT study of thiazolidinedione derivative in dimethylformamide: Cooperative roles of hydrogen bondings, electronic and vibrational spectra.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,125,131-137.
MLA Wang, Dandan,et al."A DFT/TD-DFT study of thiazolidinedione derivative in dimethylformamide: Cooperative roles of hydrogen bondings, electronic and vibrational spectra".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 125(2014):131-137.
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