Abstract
The influence of exchange interactions on molecular conformations is illustrated by considering their rôle in stabilizing the gauche conformation of the n-propyhalides. The conformational energy is calculated as a sum of exchange interactions for clusters of non-bonded atoms. The exchange component is evaluated in first order of perturbation theory, in the approximation of one “effective” electron per non-bonded atom, plus a three-atom, indirect exchange (“superexchange”) contribyution involving the core electrons of a heavy (halogen) atom in the molecule. It is shown that the greater stability of the gauche form may be due to the three-atom indirect exchange interactions associated to the triplet formed by the halogen atom, the carbon atom belonging to both axes of internal rotation and that the halogen which is facing the halogen atom. We find satisfactory agreement between calculated and experimental results.
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