Abstract Using the Iterative Extended Huckel Theory (IEHT), energy-conformation studies have been carried out for $ H_{2} $CN (I),trans-HCNH (IIA), andcis-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≫IIA>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 $ H_{2} $CN (I) as a reactive intermediate in prebiotic organic synthesis and its possible relevance to interstellar organic chemistry are discussed.
Quantum chemical study of the thermodynamics, kinetics of formation and bonding of $ H_{2} $CN relevance to prebiotic chemistry
Origins of life ; 6 , 1-2
1975
Article (Journal)
English
Local classification TIB: | 535/3908/4290 | |
BKL: | 44.71 Verkehrsmedizin |
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