Shape and spin state in four-coordinate transition-metal complexes:: The case of the d6 configuration
Shape and spin state in four-coordinate transition-metal complexes:: The case of the d6 configuration
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DOI：
10.1002/chem.200501516
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发表时间：
2006-04-03
影响因子：
4.3
通讯作者：
Alvarez, S
中科院分区：
文献类型：
--
作者：
Cirera, J;Ruiz, E;Alvarez, S
广义多面体相互转换坐标定义的框架内的Avnir的连续形状措施。应用这种相互转换坐标研究了具有不同自旋态的四配位过渡金属配合物中定义立体化学选择的势能面，并给出了d（6）过渡金属配合物的势能曲线与实验结构分布之间的相关性，这些结构分布沿着四面体到正方体的相互转换路径。
Generalized polyhedral interconversion coordinates are defined within the framework of Avnir's continuous shape measures. The application of such interconversion coordinates to the study of the potential energy surfaces that define the stereochemical choice in four-coordinate transition metal complexes with different spin states is presented, and the correlation between potential energy curves and distribution of experimental structures along the tetrahedron to square interconversion path is shown for the case of the d(6) transition-metal complexes.