有机分子的空间拥挤构象稳定性的PCILO方法研究

INVESTIGATION OF THE STABILITY OF SPACE—HUDDLED COMFORMATION OF ORGANIC MOLECULES BY PCILO METHOD

许多空间拥挤构象的有机分子具有一定稳定性的事实,愈来愈引起理论化学家的关注.近年来,有人利用从头算方法(ab initio)和微扰分子轨道法(PMO),对它进行了理论研究.Wangbo 等人还在这些工作的基础上,应用基团轨道相互作用模型。

Some organic compounds with C=O,C=C groups and F atoms were investigated by means of PCILO method.The stability of the space-huddled comformation of organic compounds was discussed. The calculated results are in agreement with experiments or with the results of ab initio method found in literature. From the viewpoint of the interaction between bond orbitals,we have explained the results of our calculations.