BH_3及其等电子分子片的杂化轨道和轨道相互作用

HYBRID ORBITALS AND ORBITAL INTERACTIONS OF BH_3 AND ITS ISOELECTRONIC FRAGMENTS

本文在文[1—3]和MNDO分子轨道计算的基础上,分析一些等电子分子片X(BH?、BF3、CH3+、CF3+)的前线杂化轨道,讨论它们同配体L（H-、CO、CN-、NC-、NH3）的轨道相互作用,从而研究X+L→XL反应的进程和产物XL分子稳定结构。

In this paper, BH_3 and its isoelectronic fragments (BF_3, CH_3^+, and CF_3^+) are calculated by using quantum chemical MNDO methed. The frontier hybrid orbitals(FHO) of these isoelectroic fragments X have been utilized to study the orbital interactions between X and some donor ligands L(H^-, CO, CN^-, NC-, NH_3), In terms of the orbital interactions, the processes of reactions X+L→XL are discussed, and the stable structures of XL are also determined, to reveal the relationship between hybrid orbitals and chemical reactions.