氰酸根桥联双核铜配合物磁构效关系的密度泛函研究

来源 :结构化学 | 被引量 : 0次 | 上传用户：zzfsunny

【摘要】

：

在密度泛函理论的框架下,采用对称性破损态方法,以{Cu2(C2H4N2)2(N, N-μ-NCO)2}2+为模型化合物,研究氰酸根EO方式桥联双核铜配合物的磁构效关系,进一步证实了通过Cu-N-Cu间

【作者】

：

项生昌李俊汉章永凡周立新

【机构】

：

福州大学化学系,结构化学国家重点实验室

【出处】

：

结构化学

【发表日期】

：

2004年期

【关键词】

：

对称性破损态氰酸根双核铜配合物密度泛函磁构效关系

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在密度泛函理论的框架下,采用对称性破损态方法,以{Cu2(C2H4N2)2(N, N-μ-NCO)2}2+为模型化合物,研究氰酸根EO方式桥联双核铜配合物的磁构效关系,进一步证实了通过Cu-N-Cu间的三中心d-p-dσ反键的超交换作用与磁偶合构效关系的本质联系. 计算了氰酸根桥联配合物磁交换偶合常数J与桥联角θ的关系,并与叠氮酸桥联配合物进行了比较.

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氰酸根桥联双核铜配合物磁构效关系的密度泛函研究

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