On the reaction CH2NH2++HCN/HNC -> NH2CH2CNH+

We have studied the reaction of protonated methyleneimine with HCN/HNC at t he B3LYP level of theory. The only low energy pathway in this system arises from HNC + CH2NH2+. This limit is 15.5 kcal/mol above HCN + CH2NH2+. Both HCN and HNC exist in the interstellar medium (ISM) and by implication in th e icy grain mantles. The features of this pathway are formation of an elect rostatic minimum, followed by a slight barrier leading to an NH2CH2CNH+ min imum. This pathway has no barriers above the reactants energy. Acid hydroly sis of NH2CH2CNH+ leads to glycine (NH2CH2,COOH). This work demonstrates a plausible pathway converting methyleneimine to NH2CH2CN. (C) 2001 Elsevier Science B.V. All rights reserved.