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...
- 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/