Quantum-chemical study of the electronic structure of adamantane and the 1-adamantyl cation,anion, and radical |
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Authors: | A. G. Yurchenko V. V. Lobanov T. V. Fedorenko V. A. Topchii A. G. Zhukov |
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Affiliation: | (1) Kiev Polytechnical Institute, USSR;(2) L. V. Pisarzhevskii Institute of Physical Chemistry, Academy of Sciences of the Ukrainian SSR, Kiev |
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Abstract: | The spatial and electronic structures of the adamantane molecule (AdH), the 1-adamantyl radical (1-Ad.), the 1-adamantyl cation (1-AD+), and the 1-adamantyl anion (1-Ad–) have been calculated by the SCF-MO-LCAO method in the all-valence-electron MINDO approximation. The calculated heats of formation attest to the fact that the homolytic cleavage of the C-H bond is energetically most advantageous in the gaseous phase or in nonpolar inert solvents. The formation of a 1-Ad–, H+ pair is associated with the largest expenditure of energy due to the large ionization potential of the hydrogen atom.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 25, No. 3, pp. 357–360, May–June, 1989. |
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