ICCAS OpenIR
Influence of solvent polarity and hydrogen bonding on the electronic transition of Coumarin 120: A TDDFT study
Zhao, Wenwei1,2; Pan, Lu1,2; Bian, Wensheng1; Wang, Jianping1
2008-08-04
Source PublicationCHEMPHYSCHEM
ISSN1439-4235
Volume9Issue:11Pages:1593-1602
AbstractThe characteristics of the electronic transition energy of Coumarin 120 (C120) and its H-bonded complexes in various solvents hove been examined by time-dependent density functional theory (TDDFT) in combination with a polarizable continuum solvent model (PCM). Molecular structures of C120 and its H-bonded complexes are optimized with the B3LYP method in PCM solution, and the dihedral angle H14-N13-C7-H15 is dependent on solvent polarity and the type of H-bond. A linear correlation of the absorption maximum of C120 with the solvent polarity function is revealed with the PCM model for all solvents except DMSO. The experimental absorption maximum of C120 in nine solvents is well described by a PCM-TDDFT scheme augmented with explicit inclusion of a few H-bonded solvent molecules, and quantitative agreement between our calculated results and experimental measurements is obtained with on overage error of less than 2 nm. H-bonding at three different sites shifts the absorption wavelength of C120 either to the blue or to the red, that is, a significant role is played by solvent molecules in the first salvation shell in determining the electronic transition energy of C120. The dependence on the H-bonding site and solvent polarity is examined by using the Kamlet-Taft equation for solvatochromism.
KeywordDensity Functional Calculations Electronic Structure Hydrogen Bonds Solvatochromism Solvent Effects
DOI10.1002/cphc.200800131
Indexed BySCI
Language英语
WOS IDWOS:000258368700016
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Cited Times:34[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/65586
Collection中国科学院化学研究所
Corresponding AuthorBian, Wensheng
Affiliation1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Zhao, Wenwei,Pan, Lu,Bian, Wensheng,et al. Influence of solvent polarity and hydrogen bonding on the electronic transition of Coumarin 120: A TDDFT study[J]. CHEMPHYSCHEM,2008,9(11):1593-1602.
APA Zhao, Wenwei,Pan, Lu,Bian, Wensheng,&Wang, Jianping.(2008).Influence of solvent polarity and hydrogen bonding on the electronic transition of Coumarin 120: A TDDFT study.CHEMPHYSCHEM,9(11),1593-1602.
MLA Zhao, Wenwei,et al."Influence of solvent polarity and hydrogen bonding on the electronic transition of Coumarin 120: A TDDFT study".CHEMPHYSCHEM 9.11(2008):1593-1602.
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