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题名: The Charge Transfer Phenomenon in Benzene-Pyrene-Sulfoxide/Methanol System: Role of the Intermolecular Hydrogen Bond in Excited States
作者: Zhao, Jinfeng1, 2;  Chen, Junsheng1;  Song, Peng2;  Liu, Jianyong1;  Ma, Fengcai2
关键词: Electronic spectra ;  Frontier molecular orbital ;  Intermolecular hydrogen bond ;  Infrared spectra
刊名: JOURNAL OF CLUSTER SCIENCE
发表日期: 2015-09-01
DOI: 10.1007/s10876-014-0830-1
卷: 26, 期:5, 页:1463-1472
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Inorganic & Nuclear
研究领域[WOS]: Chemistry
英文摘要: Sulfoxide is an ideal functional group containing S=O for exploring excited-state hydrogen bond dynamics. Benzene-pyrene-sulfoxide (BPS) molecule, as one of the important fluorescent chemosensors, was selected to complete the hydrogen bond dynamics of sulfoxides functional group connecting to methanol (MeOH). The ground-state and excited-state geometric structures were investigated based on density functional theory and the time-dependent density functional theory methods, respectively. The calculated absorption and emission spectra of BPS chemosensor agreed well with the experimental results, demonstrating the theory we adopted is reasonable and effective. The phenomenon of variable-length S=O and H-O bands in the first excited state (S-1) as well as variable-short hydrogen bond S=O center dot center dot center dot H-O demonstrated that the intermolecular hydrogen bond were strengthened. Bathochromic shift stretching vibrational modes of both S=O and H-O regions in the S-1 state manifested hydrogen bond were strengthened authentically. In addition, the frontier molecular orbitals (MOs), depicting the nature of the electronically excited states, supported that the S-1 state of BPS-MeOH was a local excited state with a pi-pi* transition, whereas the second excited state was the charge transfer state.
关键词[WOS]: PHOTOINDUCED ELECTRON-TRANSFER ;  PHOTOPHYSICAL PROPERTIES ;  ASYMMETRIC-SYNTHESIS ;  COMPLEXES ;  SULFOXIDES ;  PEROXYNITRITE ;  DERIVATIVES ;  FLUORENONE ;  DYNAMICS ;  SOLVENTS
语种: 英语
WOS记录号: WOS:000360224300003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146490
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.Liaoning Univ, Dept Chem & Phys, Shenyang 110036, Peoples R China

Recommended Citation:
Zhao, Jinfeng,Chen, Junsheng,Song, Peng,et al. The Charge Transfer Phenomenon in Benzene-Pyrene-Sulfoxide/Methanol System: Role of the Intermolecular Hydrogen Bond in Excited States[J]. JOURNAL OF CLUSTER SCIENCE,2015,26(5):1463-1472.
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