Journal of the Brazilian Chemical Society
Print version ISSN 0103-5053
LEAL, Kátia Z. et al. Conformational analysis of phloroglucinols from hypericum Brasiliense by using x-ray diffraction and molecular modeling. J. Braz. Chem. Soc. [online]. 2010, vol.21, n.5, pp.837-841. ISSN 0103-5053. http://dx.doi.org/10.1590/S0103-50532010000500010.
In this work we intend to verify the applicability of a computational methodology to predict structural features of organic compounds with biological activity. We selected three phloroglucinols and compared their calculated conformational data with their X-ray crystallographic structure. The results showed that conformations obtained by conformational analysis with the AM1 method followed by geometry optimization by using the DFT B3LYP/6-31 G(d,p) basis set are in very good agreement with X-ray data, indicating that the methodology employed here seems to be a very useful tool in order to predict the conformational preference for this class of compounds.
Keywords : conformational analysis; X-ray; molecular modeling; phloroglucinols.