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

Oliveira, Djalma Menezes deMussel, Wagner da NovaDuarte, Lucienir PainsSilva, Grácia Divina de FátimaDuarte, Hélio AndersonGomes, Elionai Cassiana de LimaGuimarães, LucianaVieira Filho, Sidney Augusto2014-11-142014-11-142012OLIVEIRA, 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. 2014.1678-7064http://www.repositorio.ufop.br/handle/123456789/3855Friedelin 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.en-USPowder X-ray diffractionConformational studyFriedelinCombined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin.Artigo publicado em periodicoA 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.http://dx.doi.org/10.1590/S0100-40422012001000005