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

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

Content Provider	Scilit
Author	de Oliveira, Djalma Menezes Mussel, Wagner Da Nova Duarte, Lucienir Pains Silva, Grácia Divina De Fátima Duarte, Hélio Anderson Gomes, Elionai Cassiana De Lima Guimarães, Luciana Filho, Sidney A. Vieira
Copyright Year	2012
Description	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
Related Links	http://www.scielo.br/pdf/qn/v35n10/05.pdf http://www.scielo.br/scielo.php?script=sci_pdf&pid=S0100-40422012001000005&lng=en&nrm=iso&tlng=en
Ending Page	1921
Page Count	6
Starting Page	1916
ISSN	01004042
e-ISSN	01004042
DOI	10.1590/s0100-40422012001000005
Journal	Química Nova
Issue Number	10
Volume Number	35
Language	English
Publisher	FapUNIFESP (SciELO)
Publisher Date	2012-01-01
Access Restriction	Open
Subject Keyword	Química Nova ray Diffraction Conformational Study
Content Type	Text
Resource Type	Article
Subject	Chemistry

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