丙酮-肼基二硫代甲酸苄酯的合成、晶体结构及量子化学研究  

Synthesis,Crystal Structure and Quantum Chemistry of N'-Isopropylidene-hydrazinecarbodithioic acid benzyl

作　　者：季宁宁[1] 

机构地区：[1]泰山学院化学与环境科学系,山东泰安271021

出　　处：《泰山学院学报》2010年第3期90-95,共6页Journal of Taishan University

基　　金：泰山学院人才引进项目(Y06-2-08)

摘　　要：用密度泛函理论(DFT)B3LYP方法选取6-31G*基组,运用Gaussian03量子化学程序包,对丙酮-肼基二硫代甲酸苄酯晶体进行了量子化学计算研究,探讨了化合物的稳定性、各原子净电荷分布、一些前沿的分子轨道能量和组成特征.计算结果与通过单晶X-射线衍射法测得的晶体结构的实验结果吻合.此项研究可为该配体及其金属配合物的合成及实际应用提供理论参考.The N＇-Isopropylidene-hydrazinecarbodithioic acid benzyl ester was subjected to density functional theory（DFT） calculations using B3LYP/6-31G＊ basis set.The stabilities of the compound,the orbital energies,Mulliken charge distribution and composition characteristics of some frontier molecular orbitals have been investigated.The theoretical results accorded with experimental results of the crystal st ructure of the title compound by X-ray diffraction analysis.The research served as a theoretical reference for the preparation and practical application of the ligand and its complexes

关 键 词：密度泛函理论(DFT) 丙酮-肼基二硫代甲酸苄酯晶体 量子化学计算 

分 类 号：O64[理学—物理化学]