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The Charge Transfer Phenomenon in Benzene-Pyrene-Sulfoxide/Methanol System: Role of the Intermolecular Hydrogen Bond in Excited States
Zhao, Jinfeng1,2; Chen, Junsheng1; Song, Peng2; Liu, Jianyong1; Ma, Fengcai2
KeywordElectronic Spectra Frontier Molecular Orbital Intermolecular Hydrogen Bond Infrared Spectra
Source PublicationJOURNAL OF CLUSTER SCIENCE
2015-09-01
DOI10.1007/s10876-014-0830-1
Volume26Issue:5Pages:1463-1472
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Inorganic & Nuclear
WOS Research AreaChemistry
WOS KeywordPHOTOINDUCED ELECTRON-TRANSFER ; PHOTOPHYSICAL PROPERTIES ; ASYMMETRIC-SYNTHESIS ; COMPLEXES ; SULFOXIDES ; PEROXYNITRITE ; DERIVATIVES ; FLUORENONE ; DYNAMICS ; SOLVENTS
AbstractSulfoxide 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.
Language英语
WOS IDWOS:000360224300003
Citation statistics
Cited Times:16[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146490
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Zhao, Jinfeng,Chen, Junsheng,Song, Peng,Liu, Jianyong,&Ma, Fengcai.(2015).The Charge Transfer Phenomenon in Benzene-Pyrene-Sulfoxide/Methanol System: Role of the Intermolecular Hydrogen Bond in Excited States.JOURNAL OF CLUSTER SCIENCE,26(5),1463-1472.
MLA Zhao, Jinfeng,et al."The Charge Transfer Phenomenon in Benzene-Pyrene-Sulfoxide/Methanol System: Role of the Intermolecular Hydrogen Bond in Excited States".JOURNAL OF CLUSTER SCIENCE 26.5(2015):1463-1472.
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