穆利肯种群分析
密度泛函理论
轨道能级差
叶酸
化学
配体(生物化学)
金属
计算化学
人口
结晶学
分子
有机化学
医学
内科学
生物化学
受体
环境卫生
作者
Salah Aldin Jassim Humadi,Faliah Hassan Ali Al-Jeboori,Kafa Khalaf Hammud,Thaera A. Mussa
标识
DOI:10.21123/bsj.2016.13.2.2ncc.0121
摘要
Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility. The density functional theory (DFT) as molecular modeling calculations was used to determine the donor atoms of folic acid ligand which appear clearly at oxygen atoms binding to hydrogen. Detection of donation sights is supported by theoretical parameters such as geometry, mulliken population, mulliken charge and HOMO-LUMO gap obtained by DFT calculations.
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