Theoretical study of Si/C mixed analogues of platonic hydrocarbons

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-01-31 DOI:10.1016/j.comptc.2025.115116

Tamotsu Uchiyama , Taiji Nakamura , Miyabi Hiyama , Takako Kudo

引用次数: 0

Abstract

In a continuation of our research on the Si/C mixing effect for various organic compounds, we systematically investigated the Si/C mixed analogues of saturated Platonic hydrocarbons, tetrahedrane, cubane, and dodecahedrane, by ab initio molecular orbital calculations. The molecular framework of these compounds comprises distorted sp³ hybridized carbon and silicon atoms, so strain energy is expected to be a crucial factor controlling the properties. Therefore, we investigated the structure, strain energy, and relative stability of the isomers with various Si/C arrangements for the compounds. We then compared the strain energy changes against the Si ratio and clarified the Si/C mixing effect on the saturated Platonic polyhedral compounds.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.