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.


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    Title :

    Quantum chemical study of the thermodynamics, kinetics of formation and bonding of $ H_{2} $CN relevance to prebiotic chemistry


    Contributors:
    Loew, G. H. (author) / Chang, S. (author)

    Published in:

    Publication date :

    1975




    Type of media :

    Article (Journal)


    Type of material :

    Print


    Language :

    English



    Classification :

    Local classification TIB:    535/3908/4290
    BKL:    44.71 Verkehrsmedizin



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