金属酞菁配合物的从头计算研究

来源 :结构化学 | 被引量 : 0次 | 上传用户：waterkkk

【摘要】

：

利用从头计算方法研究了6种金属酞菁MPc(M=Zn2+、Cu2 +、Ni2+、Co2+、Fe2+、Mn2+).得到了它们的基态能量,基态自旋多重度,分子轨道组成与能级,电荷分布与键序.其中,自旋多重

【作者】

：

黄剑东章永凡李俊汉

【机构】

：

福州大学化学系

【出处】

：

结构化学

【发表日期】

：

2004年期

【关键词】

：

金属酞菁配合物从头计算电子结构光敏活性

【基金项目】

：

教育部高校骨干教师资助计划;福建省自然科学基金

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利用从头计算方法研究了6种金属酞菁MPc(M=Zn2+、Cu2 +、Ni2+、Co2+、Fe2+、Mn2+).得到了它们的基态能量,基态自旋多重度,分子轨道组成与能级,电荷分布与键序.其中,自旋多重度的计算结果与实验相符.中心离子d轨道参与HOMO、LUMO构成的程度可以解释各MPc光敏活性不同的实验现象.

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金属酞菁配合物的从头计算研究

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