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题名: Time-dependent density functional theory study of the excited-state dihydrogen bond O-H center dot center dot center dot H-Si
作者: Wei, Ningning2;  Li, Peng1;  Hao, Ce2;  Wang, Rui2;  Xiu, Zhilong2;  Chen, Jingwen2;  Song, Peng1
关键词: Dihydrogen bond ;  Infrared spectra ;  Electronically excited state ;  Time-dependent density functional theory
刊名: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
发表日期: 2010-02-05
DOI: 10.1016/j.jphotochem.2009.12.001
卷: 210, 期:1, 页:77-81
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: Intermolecular dihydrogen bonding in the electronically excited states of a phenol-diethylmethylsilane (DEMS) complex was Studied theoretically using the time-dependent density functional theory (TDDFT) method. Analysis of the frontier molecular orbitals revealed a locally excited S(1) state for the dihydrogen-bonded phenol-DEMS complex in which only the phenol moiety is electronically excited. The calculated infrared spectrum of the phenol-DEMS complex is quite different from that of previously studied S(1) state of a dihydrogen-bonded phenol-borane-trimethylamine complex. The O-H and Si-H stretching vibrational modes appear as intense, sharp peaks for the S(1) state which are slightly red-shifted compared with those predicted for the ground state. Upon electronic excitation to the S(1) state, the O-H and Si-H bonds involved in the dihydrogen bond O-H center dot center dot center dot H-Si lengthen slightly, while the C-O bond shortens. The calculated H center dot center dot center dot H distance is significantly shorter in the S(1) state than in the ground state. Thus, the intermolecular dihydrogen bond of the phenol-DEMS complex is stronger in the electronically excited state than in the ground state. (C) 2009 Elsevier B.V. All rights reserved.
关键词[WOS]: INTRAMOLECULAR CHARGE-TRANSFER ;  BORANE-DIMETHYLAMINE COMPLEX ;  HEPTAMETHINE CYANINE DYE ;  GAS-PHASE ;  HYDROGEN-BONDS ;  INFRARED-SPECTROSCOPY ;  STRETCHING VIBRATIONS ;  CRYSTALLINE PHASE ;  APROTIC-SOLVENTS ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000275137500012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141872
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.Dalian Univ Technol, State Key Lab Fine Chem, Sch Environm & Biol Sci & Technol, Dalian 116024, Peoples R China

Recommended Citation:
Wei, Ningning,Li, Peng,Hao, Ce,et al. Time-dependent density functional theory study of the excited-state dihydrogen bond O-H center dot center dot center dot H-Si[J]. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,2010,210(1):77-81.
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