镧—菸酸配合物的电子结构与化学键性质研究  

Study on Electronic Structure and Chemical Bond Properties of Lanthanum Nicotinic Acid Complex

作　　者：宋永会 李辉 刘清亮 

出　　处：《中国科学技术大学学报》1994年第1期101-103,共3页JUSTC

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．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.

关 键 词：镧 菸酸 络合物 电子结构 化学键 

分 类 号：O614.331[理学—无机化学]