Abstract
Ab initio calculations with an STO-3G basis and geometry optimization have been performed on n-propyl cyanide and isocyanide in four rotational conformations, trans, cis, and gauche, with, in the latter case, two different dihedral angles, 90° and 120° from the trans position, being employed. The trans and gauche 120° isomers are predicted to be the most stable for both the cyanide and isocyanide, and the cyanide—isocyanide energy difference is calculated to be approximately 22 kcal mole −1 for each rotational isomer. The results of a population analysis are employed to discuss the electronic structures of the cyanide, isocyanide, and the isomerization process.
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