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题名: Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-H2O complex in electronic excited state
作者: Wang, Se1, 2, 3;  Hao, Ce1;  Gao, Zhanxian1;  Chen, Jingwen1;  Qiu, Jieshan1
关键词: Excited state ;  Infrared spectra ;  Intermolecular hydrogen bond ;  Intramolecular hydrogen bond ;  TDDFT
刊名: JOURNAL OF MOLECULAR MODELING
发表日期: 2013-04-01
DOI: 10.1007/s00894-012-1710-y
卷: 19, 期:4, 页:1913-1918
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine ;  Physical Sciences ;  Technology
类目[WOS]: Biochemistry & Molecular Biology ;  Biophysics ;  Chemistry, Multidisciplinary ;  Computer Science, Interdisciplinary Applications
研究领域[WOS]: Biochemistry & Molecular Biology ;  Biophysics ;  Chemistry ;  Computer Science
英文摘要: Intramolecular and intermolecular hydrogen bonding in electronic excited states of calixarene building blocks bis(2-hydroxyphenyl)methane (2HDPM) monomer and hydrogen-bonded 2HDPM-H2O complex were studied theoretically using the time-dependent density functional theory (TDDFT). Twenty-four stable conformations (12 pairs of enantiomers) of 2HDPM monomer have been found in the ground state. From the calculation results, the conformations 1a and 1b which both have an intramolecular hydrogen bond are the most stable ones. The infrared spectra of 2HDPM monomer and 2HDPM-H2O complex in ground state and S-1 state were calculated. The stretching vibrational absorption band of O-2 -aEuro parts per thousand H-3 group in the monomer and complex disappeared in the S-1 state. At the same time, a new strong absorption band appeared at the C=O stretching region. From the calculation of bond lengths, it indicates that the O-2 -aEuro parts per thousand H-3 bond is significantly lengthened in the S-1 state. However, the C-1 -aEuro parts per thousand O-2 bond is drastically shortened upon electronic excitation to the S-1 state and has the characteristics of C=O band. Furthermore, the intramolecular hydrogen bond O-2 -aEuro parts per thousand H-3 center dot center dot center dot O-4 of the 2HDPM monomer and the intermolecular hydrogen bonds O-2 -aEuro parts per thousand H-3 center dot center dot center dot O-7 and O-7 -aEuro parts per thousand H-9 center dot center dot center dot O-4 of 2HDPM-H2O complex are all shortened and strengthened in the S-1 state.
关键词[WOS]: INTRAMOLECULAR CHARGE-TRANSFER ;  DENSITY-FUNCTIONAL THEORY ;  PHOTOPHYSICAL PROPERTIES ;  FLUORESCENCE ;  DYNAMICS ;  PHOTOCHEMISTRY ;  FLUORENONE ;  SOLVATION ;  ALCOHOLS ;  SOLVENTS
语种: 英语
WOS记录号: WOS:000316677600041
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137513
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, State Key Lab Fine Chem, Sch Environm Sci & Technol, Key Lab Ind Ecol & Environm Engn MOE, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Wang, Se,Hao, Ce,Gao, Zhanxian,et al. Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-H2O complex in electronic excited state[J]. JOURNAL OF MOLECULAR MODELING,2013,19(4):1913-1918.
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