SEMIEMPIRICAL STUDY OF METHOXY-SUBSTITUTED AND (UN)SUBSTITUTED AMINO-METHYLENE ETHYLIDENE PROPANE DINITRILES

The geometry optimization of methoxy- and (un)substituted amino-methyl ene/ethylidene propanedinitriles, vinylamine, vinylalcohol and ethylen e has been carried out with semiempirical AM1 and MINDO3 methods. Our results point out the conjugation of x-molecular systems with the incl usion of a lone pair of amino nitrogen (or etheric oxygen). This conju gation leads to the planar structure of the (un)substituted amino grou p, shortening of the C-N (or C-O) bond length and elongation of the C= C bond.