Quantum chemical study of the thermodynamics, kinetics of formation and bonding of H2CN: relevance to prebiotic chemistry.

Using the Iterative Extended Huckel Theory (IEHT), energy-conformation studies have been carried out for H2CN (I), trans-HCNH (IIA), and cis-HCNH (IIB), three possible isomers formed by addition of a hydrogen atom to hydrogen cyanide. Calculations show that the order of decreasing thermodynamic stability is I greater than IIA greater than IIB. Additionally, from calculated energies along simulated reaction pathways, the formation of I from HCN+H appears to be kinetically favored over IIA. Calculated properties of the minimum energy conformers of I and IIA are described and the potential role of H2CN (I) as a reactive intermediate in prebiotic organic synthesis and its possible relevance to interstellar organic chemistry are discussed.