Please use this identifier to cite or link to this item: http://www.repositorio.ufop.br/handle/123456789/3855
Title: Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin.
Authors: Oliveira, Djalma Menezes de
Mussel, Wagner da Nova
Duarte, Lucienir Pains
Silva, Grácia Divina de Fátima
Duarte, Hélio Anderson
Gomes, Elionai Cassiana de Lima
Guimarães, Luciana
Vieira Filho, Sidney Augusto
Keywords: Powder X-ray diffraction
Conformational study
Friedelin
Issue Date: 2012
Citation: OLIVEIRA, D. M. et al. Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin. Química Nova, v. 35, p. 1916, 2012. Disponível em: <http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012001000005>. Acesso em: 20 ago. 2014.
Abstract: Friedelin molecular conformers were obtained by Density Functional Theory (DFT) and by ab initio structure determination from powder X-ray diffraction. Their conformers with the five rings in chair-chair-chair-boat-boat, and with all rings in chair, are energy degenerated in gas-phase according to DFT results. The powder diffraction data reveals that rings A, B and C of friedelin are in chair, and rings D and E in boat-boat, conformation. The high correlation values among powder diffraction data, DFT and reported single-crystal data indicate that the use of conventional X-ray diffractometer can be applied in routine laboratory analysis in the absence of a single-crystal diffractometer.
URI: http://www.repositorio.ufop.br/handle/123456789/3855
metadata.dc.identifier.doi: http://dx.doi.org/10.1590/S0100-40422012001000005
ISSN: 1678-7064
metadata.dc.rights.license: A Sociedade Brasileira de Química dá permissão à UFOP para reproduzir no RI/UFOP, uma cópia em formato eletrônico dos artigos completos, sem nenhuma edição e/ou modificação, publicados na revista Química Nova, que tenham como autores seus alunos e/ou professores. Fonte: Email do editor de 17 set. 2013.
Appears in Collections:DEFAR - Artigos publicados em periódicos

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