腈类与BH3络合的量子化学研究

Quantum Chemical Study of Complexes Between Some Nitriles and BH3

经过以AO和孤立MO为基组的半经验自洽场MNDO计算,研究了RCN(R=F,OH,NH2,CH3)与BH3之间的络合规律、取代基效应,对比了给体的“软端”和“硬端”与BH3络合的情况。结果表明,决定络合作用力相对顺序的主要因素是给受电子共价作用。

The effect of substituted group, the rule of complexing action between nitri-les and BH3, the comparison of donor’s soft end-BH3 complex with donor’s Hard end-BH3 complex have been studied by MNDO scheme of SCF method with AO as basis sets, and with MO of the isolated molecules as basis sets. The results showed that the relative order of complexing action mainly depends on the order of covalent interaction, rather than electrostatic interaction.