Analysis of Conformational Preferences in Caffeine

ABSTRACT: 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...

Full description

Autores:

Rojas Valencia, Natalia Andrea
Restrepo Cossio, Albeiro Alonso
Gómez, Sara

Tipo de recurso:

Article of investigation

Fecha de publicación:

2022

Institución:

Universidad de Antioquia

Repositorio:

Repositorio UdeA

Idioma:

eng

OAI Identifier:

oai:bibliotecadigital.udea.edu.co:10495/41663

Acceso en línea:

https://hdl.handle.net/10495/41663

Palabra clave:

Cafeína
Caffeine
Conformación Molecular
Molecular Conformation
Teoría Cuántica
Quantum Theory
Electricidad Estática
Static Electricity
https://id.nlm.nih.gov/mesh/D002110
https://id.nlm.nih.gov/mesh/D008968
https://id.nlm.nih.gov/mesh/D011789
https://id.nlm.nih.gov/mesh/D055672

Rights

openAccess

License

http://creativecommons.org/licenses/by/2.5/co/