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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Towards a quantitative bond valence description of coordination spheres - the concepts of valence entropy and valence diversity coordination numbers
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Towards a quantitative bond valence description of coordination spheres - the concepts of valence entropy and valence diversity coordination numbers

机译：朝着协调领域的定量债券价值描述 - 价熵和价分集协调数的概念

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摘要

Two novel definitions of chemical coordination numbers - valence entropy coordination number ~nVECN and valence diversity coordination number ~nVDCN - are proposed. Their originality stems from the fact that they are the first definitions based solely on bond valences. The expressions for them are derived from their definitions and their properties are studied. The unexpected close relationship of ~nVECN to Shannon entropy and ~nVDCN to diversity are revealed and the names of the new coordination numbers are taken therefrom. Finally, as an example, a study of arsenic(III) lone electron pair stereoactivity with respect to As~(III) coordination number is carried out to demonstrate the usefulness and advantages of the new definitions as well as to compare them with the existing ones.
机译：提出了两种新型化学配位熵协调号〜NVECN和价分集协调号〜NVDCN的定义。 他们的原创性源于它们是完全基于债券价值的第一个定义。 它们的表达式来自他们的定义，研究了它们的属性。 〜NVECN与Shannon熵和〜NVDCN变为多样性的意外紧密关系，并从中取出了新的协调号的名称。 最后，作为示例，执行关于AS〜（III）协调数的砷（III）孤电子对立体分子的研究，以证明新定义的有用性和优点以及将它们与现有定义进行比较 。

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