摘要
[Cu(cyc len)(H2O)]2+(cyc len=1,4,7,10-四氮杂环十二烷)是一种新型的大环配合物.在其实验所测晶体结构基础上,文章运用量子化学密度泛函理论中的B3LYP/6-31G(d)方法,对其结构参数进行优化和频率分析,结果表明优化结构为稳定结构,且与实验吻合良好.最后,对配合物的前沿分子轨道及自然电荷布居进行了分析.
[Cu（cyclen）（H2O）]2＋（cyclen=1,4,7,10-tetraazacyclododecan） is a new type big ring cuprum complex.Based on the crystal structure,its electronic structure and frequency were then calculated by conducting density functional theory within B3LYP / 6-the 31G（d） method of quantum chemical calculations,and the results have shown that the optimized structure is stable and is agreement with the experimental results.Finally,the frontier molecular orbital and natural charge population was analyzed.
出处
《渭南师范学院学报》
2011年第6期59-62,共4页
Journal of Weinan Normal University
基金
陕西省教育厅专项基金资助项目(2010JK548)
渭南师范学院科研计划项目(07YKZ004)
