Abstract
Using the Iterative Extended Huckel Method (IEHT), we have made energy-conformation studies of the two isomers of hydrogen cyanide tetramer, a known purine precursor in prebiotic syntheses. Our results show that the cis isomer is more stable than thetrans and that, for both, a totally planar conformation is most favorable, differing appreciably from the crystal structure determined by X-ray analysis. The ionization potential, dipole moment,π electron distribution and optical spectra for the tetramer have also been calculated. For all of these properties we find good agreement with experimental results Thus encouraged by the reliability of the description obtained, we plan to use these results for further studies of the chemical reactivity of the tetramer relevant to its postulated role in prebiotic syntheses.
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