DICP OpenIR
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
KeywordExcited State Infrared Spectra Intermolecular Hydrogen Bond Intramolecular Hydrogen Bond Tddft
Source PublicationJOURNAL OF MOLECULAR MODELING
2013-04-01
DOI10.1007/s00894-012-1710-y
Volume19Issue:4Pages:1913-1918
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology
WOS SubjectBiochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
WOS Research AreaBiochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
WOS KeywordINTRAMOLECULAR CHARGE-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; PHOTOPHYSICAL PROPERTIES ; FLUORESCENCE ; DYNAMICS ; PHOTOCHEMISTRY ; FLUORENONE ; SOLVATION ; ALCOHOLS ; SOLVENTS
AbstractIntramolecular 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.
Language英语
WOS IDWOS:000316677600041
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137513
Collection中国科学院大连化学物理研究所
Affiliation1.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
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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