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Time-dependent density functional theory study of the excited-state dihydrogen bond O-H center dot center dot center dot H-Si
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
2010-02-05
DOI10.1016/j.jphotochem.2009.12.001
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
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
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.
语种英语
WOS记录号WOS:000275137500012
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141872
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.Dalian Univ Technol, State Key Lab Fine Chem, Sch Environm & Biol Sci & Technol, Dalian 116024, Peoples R China
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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.
APA Wei, Ningning.,Li, Peng.,Hao, Ce.,Wang, Rui.,Xiu, Zhilong.,...&Song, Peng.(2010).Time-dependent density functional theory study of the excited-state dihydrogen bond O-H center dot center dot center dot H-Si.JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,210(1),77-81.
MLA Wei, Ningning,et al."Time-dependent density functional theory study of the excited-state dihydrogen bond O-H center dot center dot center dot H-Si".JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 210.1(2010):77-81.
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