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Título : (1) H NMR analysis of O-methyl-inositol isomers: a joint experimental and theoretical study
Autor: Almeida, Mauro V. de
Couri, Mara Rubia C.
Assis, João Vitor de
Anconi, Cleber P. A.
Santos, Hélio F. dos
Almeida, Wagner B. de
Palavras-chave: Inositol
L-quebrachitol
NMR chemical shifts
Density functional theory
Mudanças químicas de RMN
Teoria funcional da densidade
Publicador: Wiley
Data da publicação: Set-2012
Referência: ALMEIDA, M. V. de et al. (1) H NMR analysis of O-methyl-inositol isomers: a joint experimental and theoretical study. Magnetic Resonance in Chemistry, Chichester, v. 50, n. 9, p. 608-614, Sept. 2012.
Abstract: Density functional theory (DFT) calculations of 1H NMR chemical shifts for l-quebrachitol isomers were performed using the B3LYP functional employing the 6-31G(d,p) and 6-311 + G(2d,p) basis sets. The effect of the solvent on the B3LYP-calculated NMR spectrum was accounted for using the polarizable continuum model. Comparison is made with experimental 1H NMR spectroscopic data, which shed light on the average uncertainty present in DFT calculations of chemical shifts and showed that the best match between experimental and theoretical B3LYP 1H NMR profiles is a good strategy to assign the molecular structure present in the sample handled in the experimental measurements. Among four plausible O-methyl-inositol isomers, the l-quebrachitol 2a structure was unambiguously assigned based only on the comparative analysis of experimental and theoretical 1H NMR chemical shift data. The B3LYP infrared (IR) spectrum was also calculated for the four isomers and compared with the experimental data, with analysis of the theoretical IR profiles corroborating assignment of the 2a structure. Therefore, it is confirmed in this study that a combined experimental/DFT spectroscopic investigation is a powerful tool in structural/conformational analysis studies.
URI: http://onlinelibrary.wiley.com/doi/10.1002/mrc.3848/abstract;jsessionid=47040FC7E6CE31CD43F02AC8724FF65C.f04t03
http://repositorio.ufla.br/jspui/handle/1/15210
Idioma: en_US
Aparece nas coleções:DQI - Artigos publicados em periódicos

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