DICP OpenIR
Intermolecular hydrogen bond and twisted intramolecular charge transfer in excited state of fast violet B (FVB) in methanol solution
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
2014-05-05
DOI10.1016/j.saa.2014.01.092
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
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; PHOTOINDUCED ELECTRON-TRANSFER ; PROTON-TRANSFER ESIPT ; DUAL FLUORESCENCE ; VIBRATIONAL SPECTROSCOPY ; PET SENSORS ; TD-DFT ; DYNAMICS ; COMPLEXES ; SOLVENTS
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.
语种英语
WOS记录号WOS:000334898700009
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145798
专题中国科学院大连化学物理研究所
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
推荐引用方式
GB/T 7714
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.
APA Chai, Shuo,&Cong, Shu-Lin.(2014).Intermolecular hydrogen bond and twisted intramolecular charge transfer in excited state of fast violet B (FVB) in methanol solution.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,125,67-72.
MLA Chai, Shuo,et al."Intermolecular hydrogen bond and twisted intramolecular charge transfer in excited state of fast violet B (FVB) in methanol solution".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 125(2014):67-72.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Chai, Shuo]的文章
[Cong, Shu-Lin]的文章
百度学术
百度学术中相似的文章
[Chai, Shuo]的文章
[Cong, Shu-Lin]的文章
必应学术
必应学术中相似的文章
[Chai, Shuo]的文章
[Cong, Shu-Lin]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。