Quantum chemical study of the addition effect on the geometry of the [Mo_6S_8(CN)_6]~(6-) cluster

V.I.Baranovski; S.P.Tunik; D.V.Korolkov

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Quantum chemical study of the addition effect on the geometry of the [Mo_6S_8(CN)_6]~(6-) cluster

机译：[Mo_6S_8（CN）_6]〜（6-）团簇的加成效应的量子化学研究

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摘要

The geometrical structure and bonding in adducts [Mo_6S_8(CN)_(12)centre dotCr(CO)_4L]~(6-) (L=CO,PH_3,PF_3,P(OCH_3)_3) were studied on the base of quantum chemical calculations.The main attention was paid to the study of the changes in the cluster geometry under the influence of the attached Cr(CO)_4L group.The large deformations in the Mo_6 core were found and explained by the electrostatic interaction and the pseudo-Jhan-Teller effect.The high values of the calculated polarizabilities of the compounds under consideration are in accord with the obtained results.

机译：在量子的基础上研究了加合物[Mo_6S_8（CN）_（12）中心点Cr（CO）_4L]〜（6-）（L = CO，PH_3，PF_3，P（OCH_3）_3）的几何结构和键合化学计算。主要注意研究在附着的Cr（CO）_4L基团的影响下团簇几何形状的变化。发现并解释了Mo_6核中的大变形，并通过静电相互作用和拟态詹-泰勒效应（Jhan-Teller effect）：所考虑化合物的计算极化率的高值与所获得的结果一致。

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来源
《Inorganic Chemistry Communications》 |2005年第3期|共4页
作者
V.I.Baranovski; S.P.Tunik; D.V.Korolkov;
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原文格式 PDF
正文语种 eng
中图分类无机化学;
关键词
Clusters; Quantum chemical calculations; Pseudo-Jhan-Teller effect; Transition metal complexes;

机译：团簇;量子化学计算;拟Jahn-Teller效应;过渡金属配合物;

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1. Quantum chemical study of the addition effect on the geometry of the [Mo_6S_8(CN)_6]~(6-) cluster [J] . V.I.Baranovski, S.P.Tunik, D.V.Korolkov Inorganic Chemistry Communications . 2005,第3期

机译：[Mo_6S_8（CN）_6]〜（6-）团簇的加成效应的量子化学研究
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Quantum chemical study of the addition effect on the geometry of the [Mo_6S_8(CN)_6]~(6-) cluster

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