摘要
用密度泛函理论,在ROB3LYP/LANL2MB水平上,对单核配合物C18H14CoN4O2进行了理论计算.探讨该配合物的稳定性、分子轨道能量、原子净电荷、电子自旋布居规律及前线的一些分子轨道的组成特征,为该类配合物的合成及分子组装分析研究提供理论参考.
A mononuclear complex, C18H14CoN4O2 has been carried out with density functional theory（DFT） calculations at ROB3LYP/LanL2MB level. The stabilities of the complex, the energies of the molecular orbitals, the atomic net charges, the regularities of spin populations of electrons and the composition characteristics of some frontier molecular orbitals have been investigated. Some results obtained may be useful as theoretical references for synthesis of the complex and the molecular assembly analysis.
出处
《淮北煤炭师范学院学报（自然科学版）》
2006年第4期18-20,共3页
Journal of Huaibei Coal Industry Teachers College(Natural Science edition)
基金
安徽省"绿色材料化学"重点实验室科研基金资助项目[KLSF(I)08]
关键词
单核配合物
从头算
自旋布居
分子磁性
mononuclear complex
initio
spin population
molecular＂ magnetism
