Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin.

• Autor(a) principal: Oliveira, Djalma Menezes de
• Data de Publicação: 2012
• Outros Autores: 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
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UFOP
• Texto Completo: http://www.repositorio.ufop.br/handle/123456789/3855; http://dx.doi.org/10.1590/S0100-40422012001000005
• topic: Powder X-ray diffraction; Conformational study; Friedelin

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.