| 苯甲酰膦酸二甲酯及其衍生物的密度泛函研究 |
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| 引用本文： | 陈婷,谭效松. 苯甲酰膦酸二甲酯及其衍生物的密度泛函研究[J]. 分子科学学报, 2010, 26(5) |
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| 作者姓名： | 陈婷 谭效松 |
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| 作者单位： | 1. 中国地质大学(武汉)材料科学与化学工程学院,湖北,武汉,430074;华中师范大学化学学院,教育部农药与分子生物学重点实验室,湖北,武汉,430079
2. 华中师范大学化学学院,教育部农药与分子生物学重点实验室,湖北,武汉,430079 |
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| 基金项目： | 湖北省自然科学基金资助项目(2009CDB175) |
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| 摘 要： | 采用密度泛函方法,在6-311G(d,p)基组下,对苯甲酰膦酸二甲酯及其衍生物进行研究.优化了化合物的几何构型,研究了在几何结构、电子结构、偶极距、前线轨道等方面性质.结果表明,这些化合物都倾向于CO和PO处于trans-空间构型,苯环和羰基形成大的共轭体系且共平面.中性化合物和离子化合物由于结构上的差异性,导致了在性质上有较大的区别.离子化合物相对来说,电荷更集中,偶极距更大.这些结果为以苯甲酰膦酸二甲酯及其衍生物的合成及相关研究提供了理论参考.
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| 关 键 词： | 苯甲酰膦酸二甲酯 密度泛函 理论研究 |
DFT study on dimethyl benzoylphosphonate and its derivatives |
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| CHEN Ting,TAN Xiao-song. DFT study on dimethyl benzoylphosphonate and its derivatives[J]. Journal of Molecular Science, 2010, 26(5) |
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| Authors: | CHEN Ting TAN Xiao-song |
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| Affiliation: | CHEN Ting,1,2,TAN Xiao-song2(1.Faculty of Material Science and Chemical Engineering,China University of Geosciences,Wuhan 430074,China,2.Key Laboratory of Pesticide & Chemical Biology,Ministry of Education,College of Chemistry,Central China Normal University,Wuhan 430079,China) |
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| Abstract: | A DFT study using B3LYP/6-311G(d,p)was conducted on dimethyl benzoylphosphonate and its derivatives,including geometry conformation,electronic structures,dipole moment,and frontier orbitals.The results showed that those compounds preferred a trans-conformation of CO,and PO,and a conjugation system was formed between the benzene ring and CO.Compared to the neutral compounds,the ionic species exhibit a noticeable difference in terms of the atomic charges and dipole moments.The high dipole moments of ionic spe... |
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| Keywords: | dimethyl benzoylphosphonate density functional methods theoretical study |
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