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题名: Intermolecular hydrogen bond and twisted intramolecular charge transfer in excited state of fast violet B (FVB) in methanol solution
作者: Chai, Shuo1, 2;  Cong, Shu-Lin1
关键词: Twisted intramolecular charge transfer ;  Intermolecular hydrogen bond ;  Excited state dynamics ;  Time-dependent density functional theory
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
发表日期: 2014-05-05
DOI: 10.1016/j.saa.2014.01.092
卷: 125, 页:67-72
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 excited state hydrogen bonding dynamics and corresponding photophysical processes of fast violet B (FVB) in hydrogen-donating methanol (MeOH) solution are investigated by using time-dependent density functional theory (TDDFT) method. In the FVB molecule, there are -C=O, -N-H groups which could act as hydrogen acceptor and donor. It is demonstrated that both the intramolecular hydrogen bond O center dot center dot center dot H-N in FVB and intermolecular hydrogen bond C=O center dot center dot center dot H-O between FVB and MeOH are formed in the ground state S-0 and strengthened in the excited state S-1. The absorption spectra are obviously red shifted for the hydrogen-bonded complex in comparison with FVB monomer in the low energy range. The theoretical investigation demonstrates that the twisted intramolecular charge transfer takes place in the excited states for both isolated FVB and hydrogen-bonded complex, and the dominant twisting is along N2-C3 bond. The potential energy curve is investigated to understand the photophysics process of FVB and hydrogen-bonded complex. (C) 2014 Elsevier B.V. All rights reserved.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  PHOTOINDUCED ELECTRON-TRANSFER ;  PROTON-TRANSFER ESIPT ;  DUAL FLUORESCENCE ;  VIBRATIONAL SPECTROSCOPY ;  PET SENSORS ;  TD-DFT ;  DYNAMICS ;  COMPLEXES ;  SOLVENTS
语种: 英语
WOS记录号: WOS:000334898700009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145798
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.Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Chai, Shuo,Cong, Shu-Lin. Intermolecular hydrogen bond and twisted intramolecular charge transfer in excited state of fast violet B (FVB) in methanol solution[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2014,125:67-72.
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