| Theoretical Studies on Electronic Spectrum Property of 2—（2—Hydroxyphenyl）pyridine Via Time—Dependence Density Functional Theory Method |
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| 作者姓名： | DUANHong-xia SUZhong-min KANYu-he ZHUDong-xia LIAOYi WANGYue |
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| 作者单位： | [1]InstituteofFunctionalMaterialChemistry,Facultyofchemistry,NortheastNormalUniversity,Changchun130024,P.R.China [2]InstituteofTheoreticalChemistry,KeyLaboratoryforSupramolecularStructureandSpectroscopy,JilinUniversity,Changchun130023,P.R.China |
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| 基金项目： | Supported by the Excellent Young Teachers Program of MOE，Trans- century Program me Foundation for the Talents
by the State Education Ministry and Excellent Youth Foundation of Jilin Province |
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| 摘 要： | The geometrical structures of 2-(2-hydorxyphenyl) pyridine(PP) and its protonation states were optimized by means of the B3LYP/6-31G(d) method.For all the selected systems,the existence of H-bond is in favor of the stability of the systems.On the basis of the optimized geometrical structures,their electronic spectrum properties were studied by time-dependent density functional theory(TD-DFT)methosd via a hybrid runction of B3LYP and 6-31G(d) basis set.The TD-DFT calculation result predicts the absorption spectrum of PP at 324nm (3.82eV),which is in very good agreement with the experimental value of 322nm (3.85eV)determined in solvent chloroform.The absorption spectra of the two protoation states both exert a red shift in various pH media.
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| 关 键 词： | 理论研究 电子光谱 密度 2－（2－羟苯基）嘧啶 光谱性质 |
| 收稿时间： | 2002-02-04 |
Theoretical Studies on Electronic Spectrum Property of 2-(2-Hydroxyphenyl) pyridine Via Time-dependence Density Functional Theory Method |
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| DUANHong-xia SUZhong-min KANYu-he ZHUDong-xia LIAOYi WANGYue.Theoretical Studies on Electronic Spectrum Property of 2-(2-Hydroxyphenyl) pyridine Via Time-dependence Density Functional Theory Method[J].Chemical Research in Chinese University,2003,19(2):196-200. |
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| Authors: | DUAN Hong-xia SU Zhong-min KAN Yu-He ZHU Dong-xia LIAO Yi WANG Yue |
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| Institution: | 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China;
2. Institute of Theoretical Chemistry, Key Laboratory for Supramolecular Structure and Spectroscopy, Jilin University, Changchun 130023, P. R. China |
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| Abstract: | The geometrical structures of 2 (2 hydroxyphenyl) pyridine(PP) and its protonation states were optimized by means of the B3LYP/6 31G(d) method. For all the selected systems, the existence of H bond is in favor of the stability of the systems. On the basis of the optimized geometrical structures, their electronic spectrum properties were studied by time dependent density functional theory(TD DFT) methosd via a hybrid function of B3LYP and 6 31G(d) basis set. The TD DFT calculation result predicts the absorption spectrum of PP at 324 nm(3.82 eV), which is in very good agreement with the experimental value of 322 nm( 3.85 eV ) determined in solvent chloroform. The absorption spectra of the two protonation states both exert a red shift in various pH media. |
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| Keywords: | TD DFT 2 (2 Hydroxyphenyl)pyridine Electronic spectrum Protonation state H bond |
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