| Comparative Studies of 1,4-Bis[2-（4-Pyridyl）ethenyl]-benzene Using Density Functional Theory |
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| 引用本文： | CHENG Jian-bo Lǚ Jia-ping GONG Bao-an LI Wen-zuo.Comparative Studies of 1,4-Bis[2-（4-Pyridyl）ethenyl]-benzene Using Density Functional Theory[J].高等学校化学研究,2007,23(4):469-473. |
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| 作者姓名： | CHENG Jian-bo Lǚ Jia-ping GONG Bao-an LI Wen-zuo |
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| 作者单位： | CHENG Jian-bo，L Jia-ping，GONG Bao-an and LI Wen-zuo Science and Engineering College of Chemistry and Biology，Yantai University，Yantai 264005，P.R.China |
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| 基金项目： | 国家自然科学基金，the Open Project Program of the Key Laboratory for Supramolecular Structure and Materials of Ministry of Education，Jilin University and the Fund for Doctor of Yantai University |
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| 摘 要： | The optimized molecular structure and harmonic vibrational frequencies of a 1,4-bis2-(4-pyridyl)ethenyl]-benzene(BPENB)molecule were calculated via five popular density functional theory(DFT)methods.On the basis of the comparison between calculated and experimental results,it is concluded that the B3PW91 and B3LYP methods are superior to the others in optimizing structures,and the BPW91 method reproduces the observed fundamental frequencies most satisfactorily.
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| 关 键 词： | 密度泛函理论 振动频率 BPW91 1 4-二[2-（4-吡啶）乙烯基]苯 |
| 收稿时间： | 24 December 2006 |
Comparative Studies of 1,4-Bis[ 2-(4-Pyridyl) ethenyl ]-benzene Using Density Functional Theory |
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| CHENG Jian-bo,L Jia-ping,GONG Bao-an,LI Wen-zuo.Comparative Studies of 1,4-Bis[ 2-(4-Pyridyl) ethenyl ]-benzene Using Density Functional Theory[J].Chemical Research in Chinese University,2007,23(4):469-473. |
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| Authors: | CHENG Jian-bo L Jia-ping GONG Bao-an LI Wen-zuo |
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| Institution: | CHENG Jian-bo,L(U) Jia-ping,GONG Bao-an,LI Wen-zuo |
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| Abstract: | The optimized molecular structure and harmonic vibrational frequencies of a 1,4-bis 2-( 4-pyridyl ) ethenyl ] -benzene(BPENB) molecule were calculated via five popular density functional theory(DFT) methods. On the basis of the comparison between calculated and experimental results, it is concluded that the B3PW91 and B3LYP methods are superior to the others in optimizing structures, and the BPW91 method reproduces the observed fundamental frequencies most satisfactorily. |
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| Keywords: | 1 4-Bis [ 2- (4-pyridyl) ethenyl ] -benzene Density functional theory Vibrational frequencies BPW91 |
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