Department of Chemistry and Guelph-Waterloo Centre for Graduate Work in Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1 Canada
Abstract:
Ab initio calculations have been performed on various dimeric forms of cyanamide. The “nondissociative” dimerization of cyanamide leads to cyclic molecules all of which are unstable with respect to cyanamide. However, the molecules produced by “dissociative” dimerization are stable relative to cyanamide. Dicyandiamide is found to be the most stable of nine dimeric configurations.