Utilize este identificador para referenciar este registo:
https://hdl.handle.net/10316/18074
Título: | Conformational study of arbutin by quantum chemical calculations and multivariate analysis | Autor: | Araujo-Andrade, Cuauhtémoc Lopes, Susy Fausto, Rui Gómez-Zavaglia, Andrea |
Data: | Jun-2010 | Editora: | Elsevier | Título da revista, periódico, livro ou evento: | Journal of Molecular Structure | Volume: | 975 | Resumo: | 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: | https://hdl.handle.net/10316/18074 | DOI: | 10.1016/j.molstruc.2010.04.002 | Direitos: | openAccess |
Aparece nas coleções: | FCTUC Química - Artigos em Revistas Internacionais |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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Journal of Molecular Structure, 975 (2010) 100.pdf | 1.1 MB | Adobe PDF | Ver/Abrir |
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