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

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

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Bibliographic Details
Main Authors: Djalma Menezes de Oliveira, Wagner da Nova Mussel, Lucienir Pains Duarte, Grácia Divina de Fátima Silva, Hélio Anderson Duarte, Elionai Cassiana de Lima Gomes, Luciana Guimarães, Sidney A. Vieira Filho
Format: Article
Language:English
Published: Sociedade Brasileira de Química 2012-01-01
Series:Química Nova
Subjects:
powder X-ray diffraction
conformational study
friedelin
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012001000005&lng=en&tlng=en

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http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012001000005&lng=en&tlng=en

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