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Model of B(9)N(9) Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity

In this paper, we performed the ωB97XD/def2-TZVP method with a density functional theory study on the boron–nitrogen (BN) analogues of cyclo[18]carbon. The geometric structure, polarization properties, and excitation effect were calculated in the presence of an external electric field (EEF). Further...

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Detalles Bibliográficos
Autores principales:	Wu, Xupu, Ren, Dasen
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8912050/ https://www.ncbi.nlm.nih.gov/pubmed/35268814 http://dx.doi.org/10.3390/molecules27051714

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