Abstract
We have studied the reaction of protonated methyleneimine with HCN/HNC at the B3LYP level of theory. The only low energy pathway in this system arises from HNC+ CH 2 NH 2 + . This limit is 15.5 kcal/mol above HCN+ CH 2 NH 2 + . Both HCN and HNC exist in the interstellar medium (ISM) and by implication in the icy grain mantles. The features of this pathway are formation of an electrostatic minimum, followed by a slight barrier leading to an NH 2CH 2CNH + minimum. This pathway has no barriers above the reactants energy. Acid hydrolysis of NH 2CH 2CNH + leads to glycine (NH 2CH 2COOH). This work demonstrates a plausible pathway converting methyleneimine to NH 2CH 2CN.
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