A DFT/TD-DFT study of thiazolidinedione derivative in dimethylformamide: Cooperative roles of hydrogen bondings, electronic and vibrational spectra
文献类型：期刊论文
| 作者 | Wang, Dandan1; Lu, Rui2; Yuan, Minghu1; Fu, Aiping3; Chu, Tianshu1,3 |
| 刊名 | spectrochimica acta part a-molecular and biomolecular spectroscopy
 |
| 出版日期 | 2014-05-05 |
| 卷号 | 125页码:131-137 |
| 关键词 | The time-dependent density functional theory Hydrogen bonding dynamics Hydrogen-bonding strengthening and weakening Excited state Spectral shift Photoexcitation |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000334898700018 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/143211]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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