Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/18074
Title: Conformational study of arbutin by quantum chemical calculations and multivariate analysis
Authors: Araujo-Andrade, Cuauhtémoc 
Lopes, Susy 
Fausto, Rui 
Gómez-Zavaglia, Andrea 
Issue Date: Jun-2010
Publisher: Elsevier
Serial title, monograph or event: Journal of Molecular Structure
Volume: 975
Abstract: A conformational study of the molecule of arbutin (4-hydroxyphenyl-β-d-glucopyranoside) has been undertaken. The molecule is composed by a glucopyranoside moiety bound to a phenol ring. It has eight conformationally relevant dihedral angles, five of them related with the orientation of the hydroxyl groups and the remaining three taking part in the skeleton of the molecule. A systematic search on the conformational space of arbutin was performed using molecular orbital methods, followed by the identification of structural similarities between the different conformers, using multivariate analyses. This approach allowed the grouping of conformers according to their structural affinity and the establishment of correlations between their structures and several properties. Intramolecular interactions involving OH groups were also investigated and correlations between spectroscopic, structural and thermodynamic properties established. The developed strategy might be useful to investigate the structure and structure/properties correlations in other conformationally flexible molecules
URI: http://hdl.handle.net/10316/18074
DOI: 10.1016/j.molstruc.2010.04.002
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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