Autor(es):
Reva, Igor D. 
; Jarmelo, Susana ; Lapinski, Leszek ; Fausto, Rui
Data: 2004
Identificador Persistente: http://hdl.handle.net/10316/5136
Origem: Estudo Geral - Universidade de Coimbra
Detalhes do Documento
First experimental evidence of the third conformer of glycolic acid: combined m...
Descrição
The FT-IR spectra of monomeric glycolic acid, GA, isolated in argon and xenon matrices (at 10 and 20 K) were studied, enabling identification of three different conformers of GA. The most stable SSC conformer involves a hydrogen bond between the carbonyl group and the hydrogen atom of the alcohol hydroxyl group. The minor GAC and AAT forms involve intramolecular hydrogen bonds between alcohol and carboxyl OH groups, with alcohol and carboxylic groups serving as proton donors, respectively. The GAC conformer, predicted by theoretical calculations (at the DFT/B3LYP and MP2 levels with the 6-31++G(d,p) and aug-cc-pVDZ basis sets) as the second most stable form, was now experimentally identified for the first time. http://www.sciencedirect.com/science/article/B6TFN-4C2FHSF-7/1/8b868591b7c14f11e4cc9abeb26b9e20
The FT-IR spectra of monomeric glycolic acid, GA, isolated in argon and xenon matrices (at 10 and 20 K) were studied, enabling identification of three different conformers of GA. The most stable SSC conformer involves a hydrogen bond between the carbonyl group and the hydrogen atom of the alcohol hydroxyl group. The minor GAC and AAT forms involve intramolecular hydrogen bonds between alcohol and carboxyl OH groups, with alcohol and carboxylic groups serving as proton donors, respectively. The GAC conformer, predicted by theoretical calculations (at the DFT/B3LYP and MP2 levels with the 6-31++G(d,p) and aug-cc-pVDZ basis sets) as the second most stable form, was now experimentally identified for the first time. http://www.sciencedirect.com/science/article/B6TFN-4C2FHSF-7/1/8b868591b7c14f11e4cc9abeb26b9e20
Tipo de Documento
Artigo
Idioma Inglês
Idioma Inglês
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