Combined experimental powder x-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin.
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Data
2012
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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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Powder X-ray diffraction, Conformational study, Friedelin
Citação
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.