To explore the characteristics of group 14 elements in sp3 and sp2 hybrid environments systematically, the concept of fragment structure energy (FSE) was proposed through ab initio molecular orbital method. A fragment in this study means a building block of molecular structure and the energy of each kind of fragments (FSE) is obtained from the total electronic energy of different size of model compounds by just a simple algebraic method. The model compounds are the hydrogen‐terminated diamond and graphene analogs as the typical compounds in the ideal sp3‐ and sp2‐environment, respectively. As a result, the sp3 environment was found to be more stable than the sp2 for all the group 14 elements (C–Pb) in the ideal hybrid environment. Furthermore, a mixing effect of carbon and heavier group 14 elements (E = Si, Ge, Sn, and Pb) was investigated by comparing the E/C‐alternately mixed‐ and the pure FSEs.
To gain insight into the effect of Si/C arrangement on the molecular framework of strained polyhedral compounds, dodecahedrane analogues containing equal numbers of carbon and silicon (Si/C equally mixed dodecahedrane analogues) were investigated using the ab initio molecular orbital method. There are 1648 isomers for which the Si/C arrangement on the molecular framework is different. Based on the geometry optimization of all the isomers as well as the carbon and silicon analogues, the characteristics of the structure, relative energy, and strain energy of the Si/C equally mixed compounds are presented. Then, important factors controlling the relative energy, such as strain energy, are proposed through regression analysis. Also discussed is the correlation between the relative energy and the indices of Si/C dispersion, such as the number of skeletal C–Si single bonds and condensed five-membered rings constituting the polyhedral structure.
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