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

Química Nova

Silva, Grácia Divina de Fátima¹  Universidade Federal de São João Del-Rei, São João Del Rei, Brasil¹  Duarte, Hélio Anderson¹  Universidade Federal de Ouro Preto, Ouro Preto, Brasil¹  Guimarães, Luciana¹  Oliveira, Djalma Menezes de¹  Universidade Federal de Minas Gerais, Belo Horizonte, Brasil¹  Vieira Filho, Sidney A.¹  Gomes, Elionai Cassiana de Lima¹  Duarte, Lucienir Pains¹  Mussel, Wagner da Nova¹ 

关键词: powder X-ray diffraction;    conformational study;    friedelin.;   

DOI  :  10.1590/S0100-40422012001000005

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

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.

【 授权许可】

Unknown