Going beyond structural effects: explicit solvation influence on the rotational isomerism of C-glycosylated flavonoids

Author:

de Andrade Karine N.1ORCID,Martorano Lucas H.1,Correa Guilherme S.1,dos Santos Fernando M.1ORCID,Carneiro José Walkimar de M.2ORCID,de Albuquerque Ana Carolina F.1,Gomes Anne Caroline C.3,Fiorot Rodolfo G.1ORCID

Affiliation:

1. Department of Organic Chemistry, Chemistry Institute, Universidade Federal Fluminense (UFF), Outeiro de São João Batista, 24020-141, Niterói, RJ, Brazil

2. Department of Inorganic Chemistry, Chemistry Institute, Universidade Federal Fluminense (UFF), Outeiro de São João Batista, 24020-141, Niterói, RJ, Brazil

3. Instituto Federal de Educação, Ciências e Tecnologia do Rio de Janeiro, Campus Realengo, 21715-000, Brazil

Abstract

Quantum-chemical calculations reveal that solvation plays a crucial role to the rotational isomerism in C-glycosyl-flavonoids, besides of the substituent effects.

Funder

Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Publisher

Royal Society of Chemistry (RSC)

Subject

Organic Chemistry

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