Linear Spaces of Permutomers and Symmetry Itemized Isomers Numbers of C2v-based Cuneane Derivatives and Heteroanalogues. II

Nemba, Robert Martin; Makon, Thomas B.; Nodem, Aline

doi:10.46793/match.89-2.301n

Cited by 1 publication

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“…For the purpose, we decided to investigate the Si/C equally mixed dodecahedral analogues, C 10 Si 10 H 20 . The main reason is that the number of the isomers with different Si/C arrangements is the largest [ 32 , 33 , 34 ], 1648, among a series of Si/C mixed dodecahedrane analogues, C X Si 20– X H 20 ( X = 0,1,2, … ,20), so the trend in the effect based on large amounts of data is considered to be rather reliable. First, the structure of all the isomers was determined, and then the relative energy and strain energy were compared not only for the Si/C mixed analogues but also for dodecahedrane (C 20 H 20 ) and persiladodecahedrane (Si 20 H 20 ).…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of Si/C Equally Mixed Dodecahedrane Analogues

et al. 2023

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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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Section: Introductionmentioning

confidence: 99%