Some initial results on the reactivity of a primal carbon cluster towards ammonia in space

Abstract The present study is a model of the reactivity between a primal carbon cluster and ammonia in space. The initial processes are simulated with tight-binding dynamics. Metadynamics is employed for the final amination. Characterization of the reactions includes barriers, topology and changes in the electronic structure. The transition state structures have been found. The guided processes were found to occasionally induce unbiased structural changes. Simulations of ammonia additions include only the first non-barrierless reaction. The final amination has a forward free energy barrier of an order of magnitude larger than the reverse barrier. The chemical changes yield both primary amino groups and quaternary ammonium groups. The final product is C 25 H 2 (NH3) 2 (NH 2 ) 2 .