摘要
运用Gaussian 03程序,采用6-31g基组,对环己二胺四乙酸(Cydta)分子进行了结构优化,并对其稳定性、前沿分子轨道能量和组成、原子静电荷布居等进行了探讨,为Cydta配合物的合成、研究提供理论参考。
The study on the Cydta have been performed, with ab initio calculation by means of Hatree-Fock/6-31G basis set in Gaussian 03 package, where Cydta= cyclohexane diamine-tetracetic acid. The geometry structure of the Cydta have been optimised. The stabilities of the compound, the energies of frontier molecular orbital, the composition of frontier molecular orbital, the populations of the atomic net charges have been investigated. Some results obtainted may be useful as references for synthese and sdudy of the Cydta complex. Electrolic mulliken of the atomic changes have been investigated. We have been tried to find their regularity, supplying the meaningful director for the experimental investigation.
出处
《衡阳师范学院学报》
2006年第3期55-58,共4页
Journal of Hengyang Normal University
基金
基础研究资助项目(03JZY3036)
湖南省科技厅计划项目(04FJ3026)
湖南省教育厅资助项目(05C646)
衡阳市科技局资助项目(2005KG01-08)
关键词
环己二胺四乙酸
从头算
cyclohexane diamine-tetracetic acid
ab initio
