Analisis conformacional y electronico de neolignanos 8.O.4' a traves de calculos teoricos

F GIANNINI; A.M.RODRIGUEZ; ENRIZ R D; G.PEZZENATTI; S.ZACCHINO

Journal of the Argentine Chemical Society

ASOCIACIÓN QUÍMICA ARGENTINA

Lugar: Buenos Aires; Año: 1997 vol. 85 p. 129 - 140

0365-0375

Conformations and charge distributions of neolignans 8. 0.4´ were ´determined using the semiempirical AMIapproach and molecular mechanics calculations. The electronic be~avior of these compounds were analyzedfrom molecular electrostatic potential maps.Our results indicate that both methods of calculation MM and AMI are good enough to obtain informationabout the general conformational behavior of the molecules under study. Semiempirical AMI results are in acomplete agreement with experimental NMR data previously reported. The AMI calculations appears to beessential in arder to determine the preferred conformations of the molecules.On the other hand, our results suggest that the neolignans 8. O. 4´ could develop their antifungal activity froma half-extended conformation.