二乙基二硫代氨基甲酸钠(DDC)的量子化学研究Ⅰ

本文采用量子化学的分子轨道理论研究了 DDC 及其一些过渡金属离子整合物的电子结构,应用微机专用改进的 CNDO 程序,计算了有关分子的分子轨道能量、电荷分布及键级,借以阐明有毒络合物DDC—M~+]的电子结构与其抗癌功能之间的关系.

Quantum Chemical Study on Electronic Structuro Diethyldithiocarbamate(DDC)

The purpose of this paper is to study a family of transition metal complexes of DDC in which five transition metal complexes of DDC are chosen for computation.We have adoptad an extended scheme of CNDO(s-p-d)formalism.The essentials of the scheme are the division of basis functions of transition metal atom into three orbital types (s,p.and d).we furthormore have employed the“system interaction method”to hasten and ensure convergence. The molecular orbital energy,charge distribution,Wiberg bond order and Mulliken population in these complexes have been calculated. The goal of our project is twofoid.First,in the present paper,wa plan to do the calculations without geometry optimization In the future we would like to calculate these complexes with geometry optimization.