| 苯系物Cu_3金属配合物的结构与性质的理论研究 |
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| 引用本文： | 刘婧,冷艳丽,张榕芳,慕红梅,张建辉.苯系物Cu_3金属配合物的结构与性质的理论研究[J].原子与分子物理学报,2020,37(1):41-45. |
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| 作者姓名： | 刘婧 冷艳丽 张榕芳 慕红梅 张建辉 |
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| 作者单位： | 甘肃农业职业技术学院,贵州民族大学 化学工程学院,甘肃农业职业技术学院,兰州资源环境职业技术学院,贵州民族大学 化学工程学院 |
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| 摘 要： | 采用密度泛函理论的B3LYP方法,在6-311+G(d,p)基组水平上计算研究了Cu_3团簇与甲苯、二甲苯、三甲苯分子作用的各种异构体结构和频率,比较各异构体间的能量关系,得到最稳定的几何构型.通过分析Cu_3和苯系列化合物作用的结合能和前线轨道等性质,从而了解该类配合物的作用机理.
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| 关 键 词： | 密度泛函理论 苯系物 结合能 前线轨道 |
| 收稿时间： | 2019/4/7 0:00:00 |
| 修稿时间： | 2019/5/16 0:00:00 |
Theoretical study on the structure and property of Cu3-benzene series |
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| Liu Jing,Leng Yan-Li,Zhang Rong-Fang,Mu Hong-Mei and Zhang Jian-Hui.Theoretical study on the structure and property of Cu3-benzene series[J].Journal of Atomic and Molecular Physics,2020,37(1):41-45. |
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| Authors: | Liu Jing Leng Yan-Li Zhang Rong-Fang Mu Hong-Mei and Zhang Jian-Hui |
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| Institution: | School of Chemical Engineering, Guizhou Minzu Unversity |
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| Abstract: | The complexes of Cu3 cluster with methylbenzene, xylene, trimethylbenzene have been investigated by using the B3LYP of density functional theory, with the 6-311+G (d,p) basis set employed for all atoms. The most stable geometries were completely optimized and then characterized as energy minimums without imaginary frequencies on the basis of the frequency analysis. Based on the DFT calculations, the properties of complex, such as binding energy and frontier molecular orbitals, are discussed to obtain the mechanisms of Cu3 with benzene series. |
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| Keywords: | Density functional theory Benzene series Binding energy Frontier molecular orbitals |
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