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化学学报
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化学学报 ›› 1987, Vol. 45 ›› Issue (11): 1061-1066. 上一篇    下一篇

研究论文

1,3-双亲性负离子与BH3配位的量子化学研究

江德林;于建国;杨草仙;刘若庄   

  1. 河北师范学院化学系;北京师范大学化学系;兰州大学化学系;北京师范大学化学系
  • 发布日期:1987-11-15

Quantum chemical study on complex between BH3 and 1,3-ambident anion

JIANG DELIN;YU JIANGUO;JIE CAOXIAN;LIU RUOZHUANG   

  • Published:1987-11-15

PDF

535

被引次数

3

用半经验自洽场MNDO及该方案的能量梯度法计算了乙烯醇、乙烯胺负离子及它们与BH3形成配合物的平衡几何构型和有关信息.结果表明,配位力的大小,主要决定于与硼直接配位的原子的本性,BH3与C(1)的配合物比与O(3)或N(3)的配合物具有更好的稳定性.以弧立MO为基组的计算结果表明,配位力的大小顺序与负离子的MO和BH3的MO之间的给受电子成键效应成平行关系,而与负离子中配位原子上净电荷数量顺序相反.从而表明,在这类配合物中,决定配位力的主要因素是给受电子的共价作用.

关键词: 量子化学, 电子传递, 阴离子, 生成热, 硼烷类, 分子轨道理论, 自洽场, 络合物化学, 配位场理论, 半经验方程

The complexes formed between BH3 and 1,3-ambident anions ([CH2CHO]-, [CH2CHNH]-) have been studied by the MNDO SCF method. The heat of the reaction depended on the nature of the complexing atoms. The 1-carbon-BH3 complex is more stable than 3-oxygen-BH3 or 3-nitrogen-BH3 complexes. The order of complexing action is different from that of electrostatic interaction, but is the same as the order of covalent interaction.

Key words: QUANTUM CHEMISTRY, ELECTRON TRANSFER, ANION, FORMATION HEAT, BORANES, MOLECULAR ORBITAL THEORY, SELF-CONSISTENT FIELD, COORDINATE CHEMISTRY, LIGAND FIELD THEORY, SEMIEMPIRICAL EQUATIONS

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