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

AUTOR(ES)

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 A.

FONTE

Quím. Nova

DATA DE PUBLICAÇÃO

2012

RESUMO

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.

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