A cndo/2 study has been carried out for C6F6 + C6H6aad C6F6 + C6H10 composites and individual molecules. The favoured configurations of the adducts have been decided on the basis of energy calculations of various geometries. For the C6F6+C6H6 adduct the lowest energy corresponds to the configuration in which the molecular planes are parallel to each other with a twist angle of 30°. For the C6F6+ C8H10 adduct lowest energy corresponds to a geometry in which the two molecular planes are inclined by a small angle with the angle of twist between the molecular planes being 30°. It is shown that the complexes are not of the charge transfer type.
Volume 134, 2022
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