Comparison of group 14 elements in sp3 and sp2 environment by fragment structure energy analysis. Issue 25 (15th July 2021)

• Record Type: Journal Article
• Authors: Nakamura, Taiji; Uchiyama, Tamotsu; Kudo, Takako
• Is Part Of: Journal of computational chemistry. Volume 42:Issue 25(2021)
• Page Start: 1817
• Page End: 1825
• Publication Date: 2021-07-15
• Subjects: Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.26718
• Languages: English
• ISSNs: 0192-8651

Abstract

Abstract: To explore the characteristics of group 14 elements in sp 3 and sp 2 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 sp 3 ‐ and sp 2 ‐environment, respectively. As a result, the sp 3 environment was found to be more stable than the sp 2 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. Abstract : Fragment structure energy (FSE) analysis has been proposed to explore the characteristics of group 14 elements in sp 3 and sp 2 hybrid environments. The FSE is obtained from the total electronic energy of different size of model compounds by solving linear simultaneous equations. The analysis has revealed the higher stability of the sp 3 over the sp 2 for all the group 14 elements. Also investigated are the mixing effect of carbon and the heavier elements.