Chemical structure stabilities of a Si(x)F(y) (x ≤ 6, y ≤ 12) series

In this paper, we construct a Si(x)F(y) (x ≤ 6, y ≤ 12) series optimised at the B3LYP/6-31G(d,p) level. At the same level, we perform frontline molecular orbital (FMO), Mayer bond order (MBO), molecular surface electrostatic potential (MS-EPS) and natural population analysis (NPA) calculations to st...

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Detalles Bibliográficos
Autores principales: Tang, An-jiang, Huan, Qi-shan, Tang, Shi-yun, Wei, De-ju, Guo, Jun-jiang, Zhao, Yu-han
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9034129/
https://www.ncbi.nlm.nih.gov/pubmed/35478778
http://dx.doi.org/10.1039/d1ra03526f

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9034129/
https://www.ncbi.nlm.nih.gov/pubmed/35478778
http://dx.doi.org/10.1039/d1ra03526f

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