Exhaustive exploration of the conformational landscape of mono- and disubstituted fivemembered rings by DFT and MP2 calculations

The conformational landscape of 22 different non, mono-, and disubstituted compounds with a fivemembered ring was thoroughly explored by ab initio (MP2) and DFT (B3LYP and M06-2X) methods with the 6-311+G** basis set. Our results showed that the conformational preference of these compounds was gov...

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Detalles Bibliográficos
Autores principales:	Stortz, Carlos A., Sarotti, Ariel Marcelo
Formato:	article artículo publishedVersion
Lenguaje:	Inglés
Publicado:	Royal Society of Chemistry 2020
Materias:	DFT Calculations Density Functional Theory Calculations MP2 Calculations Møller–Plesset Perturbation Theory (MP) Substituents
Acceso en línea:	http://hdl.handle.net/2133/19544 http://hdl.handle.net/2133/19544
Aporte de:	Repositorio Hipermedial de la Universidad Nacional de Rosario (UNR) de Universidad Nacional de Rosario

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