| 几种苄基哌嗪衍生物13C NMR的计算研究 |
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| 引用本文： | 黄东枫,程玉红,郭金福,屈凌波.几种苄基哌嗪衍生物13C NMR的计算研究[J].化学研究与应用,2011,23(8):1036-1041. |
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| 作者姓名： | 黄东枫 程玉红 郭金福 屈凌波 |
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| 作者单位： | 1. 安阳师范学院化学化工学院,河南 安阳,455000
2. 河南工业大学,河南 郑州,450052 |
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| 基金项目： | 河南省科技攻关项目(082102270036)资助 |
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| 摘 要： | 本文分别采用量子化学从头算Hatree-Fock方法和密度泛函B3LYP方法在6-311G++基组水平下对几种苄基哌嚷衍生物的13C NMR作了计算研究.结果表明两种方法计算得到的各苄基哌嗪衍生物中C原子化学位移的计算值与实验值之间均近似存在线性关系,其中采用考虑了电子相关作用的密度泛函方法计算时,各化合物中碳原子的化...
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| 关 键 词： | 苄基哌嚷衍生物 量子化学 13C NMR |
Quantum chemistry investigation on ~(13)C NMR of several Benzyl-Piperazine derivatives |
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| Huang Dong-feng,Cheng Yu-hong,Guo Jin-fu,Qu Ling-bo.Quantum chemistry investigation on ~(13)C NMR of several Benzyl-Piperazine derivatives[J].Chemical Research and Application,2011,23(8):1036-1041. |
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| Authors: | Huang Dong-feng Cheng Yu-hong Guo Jin-fu Qu Ling-bo |
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| Institution: | Huang Dong-feng1,Cheng Yu-hong1,Guo Jin-fu1,Qu Ling-bo2(1.College of Chemistry and Chemical Engineering,Anyang Normal University,Anyang 455000,China,2.Henan University of Technology,Zhengzhou 450052,China) |
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| Abstract: | The 13C NMR Chemical shifts of seven 1-benzyl-piperazine derivates were calculated by means of the Hartree-Fock(HF)and Becke-3-Lee-Yang-Parr(B3LYP)density functional theory methods at 6-311G**level respectively.The comparison between the experimental chemical shifts and the theoretical results showed that both methods had good correlation,and the chemical shifts calculated by B3LYP method were more close to the responding experimental chemical shifts. |
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| Keywords: | benzyl-piperazine derivates quantum chemistry 13C NMR |
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