CONFORMATIONAL AND ELECTRON ANALYSIS OF N EOLIGNANS-8.0.4' USING THEORETICAL CALCULATIONS

Conformations and charge distributions of neolignans 8.0.4' were deter mined using the semiempirical AM1 approach and molecular mechanics cal culations. The electronic behavior of these compounds were analyzed fr om molecular electrostatic potential maps. Our results indicate that b oth methods of calculation MM and AM1 are good enough to obtain inform ation about the general conformational behavior of the molecules under study. Semiempirical AMI results are in a complete agreement with exp erimental NMR data previously reported. The AM1 calculations appears t o be essential in order to determine the preferred conformations of th e molecules. On the other hand, our results suggest that the neolignan s 8.0.4' could develop their antifungal activity from a half-extended conformation.