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新型配合物[Cu（cyclen）（H₂O）]²⁺的密度泛函理论研究

Quantum Chemical Study of a Novel Complex [Cu（cyclen）（H₂O）]²⁺

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【Author】 ZHU Hai-yan1,2,LI Jun3,REN Yan-wei3,YAO Huan-ying1(1 School of Chemistry and Chemical Engineering,Weinan Teachers University,Weinan 714000,China;2 State Key Laboratory for Mechanical Behavior of Materials,School of Materials Science and Engineering,Xi’an Jiaotong University,Xi’an 710049,China;3 Department of Chemistry,Shaanxi Key Laboratory of Physico-inorganic Chemistry,Northwest University,Xi’an 710069,China)

【机构】渭南师范学院化学与生命科学学院；西安交通大学材料科学与工程学院；西北大学化学系；

【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.更多还原

【Abstract】 [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.更多还原