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Analysis of Conformational Preferences in Caffeine

High level DLPNO–CCSD(T) electronic structure calculations with extended basis sets over B3LYP–D3 optimized geometries indicate that the three methyl groups in caffeine overcome steric hindrance to adopt uncommon conformations, each one placing a C–H bond on the same plane of the aromatic system, le...

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Detalles Bibliográficos
Autores principales:	Gómez, Sara, Rojas-Valencia, Natalia, Restrepo, Albeiro
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8949453/ https://www.ncbi.nlm.nih.gov/pubmed/35335301 http://dx.doi.org/10.3390/molecules27061937

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