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Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-H2O complex in electronic excited state
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
2013-04-01
DOI10.1007/s00894-012-1710-y
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
关键词[WOS]INTRAMOLECULAR CHARGE-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; PHOTOPHYSICAL PROPERTIES ; FLUORESCENCE ; DYNAMICS ; PHOTOCHEMISTRY ; FLUORENONE ; SOLVATION ; ALCOHOLS ; SOLVENTS
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.
语种英语
WOS记录号WOS:000316677600041
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137513
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Wang, Se,Hao, Ce,Gao, Zhanxian,Chen, Jingwen,&Qiu, Jieshan.(2013).Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-H2O complex in electronic excited state.JOURNAL OF MOLECULAR MODELING,19(4),1913-1918.
MLA Wang, Se,et al."Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-H2O complex in electronic excited state".JOURNAL OF MOLECULAR MODELING 19.4(2013):1913-1918.
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