| 镧—菸酸配合物的电子结构与化学键性质研究 |
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| 引用本文： | 宋永会,李辉.镧—菸酸配合物的电子结构与化学键性质研究[J].中国科学技术大学学报,1994,24(1):101-103. |
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| 作者姓名： | 宋永会 李辉 |
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| 摘 要： | 用分子轨道法研究了镧－菸酸配合物的电子结构和化学键性质．配合物的ＨＯＭＯ（最高占据分子轨道）主要由Ｃ、Ｏ、Ｎ原子的２ｐ轨道组成；ＬＵＭＯ（最低非占据分子轨道）主要由Ｌａ３＋离子的６ｓ、５ｄ、４ｆ轨道组成．在配位过程中有配体向金属离子的电荷转移．配体共转移１．０１７个电子到金属离子上，与Ｌａ３＋离子带１．９８３个正电荷相符合．Ｌａ—Ｏ键具有一定的共价性，由Ｃ原子、两个Ｏ原子与金属离子形成的共价键有一定的流动性．其中５ｄ轨道对形成Ｌａ—Ｏ配位键贡献最大，４ｆ轨道贡献最小．
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| 关 键 词： | 半经验的分子轨道法，配合物，分子轨道，电荷分布 |
Study on Electronic Structure and Chemical Bond Properties of Lanthanum Nicotinic Acid Complex |
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| Song Yonghui, Li Hui, Liu Qingliang.Study on Electronic Structure and Chemical Bond Properties of Lanthanum Nicotinic Acid Complex[J].Journal of University of Science and Technology of China,1994,24(1):101-103. |
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| Authors: | Song Yonghui Li Hui Liu Qingliang |
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| Institution: | Department of Applied Chemistry |
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| Abstract: | This paper reports a studies on electronic structure and chemical bond properties of lanthanum nicotinic acid complexes. HOMO of complexes consistS of 2p orbitals of C, O, N; LUMO ismainly composed of 6s, 5d, 4f orbitals of La3 ion. In the process of coordination, the ligands transfer a total of 1. 017 electrons to metal ions, and then it follows that the La3 ion has 1. 983 positivecharges. ha--O bond is covalent to some extent and the covalent bond is formed by one C, two O andLa has some delocation property. The contribution of sd orbital to La--O bond is greatest, while thatof 4f orbital is the smallest. |
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| Keywords: | INDO complex molecular orbital distribution of charge |
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