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Abstract
Intermolecular energy minimizations have been performed on pairs of molecules of benzylideneaniline, salicylideneaniline, MMBA and MMSA to calculate the intermolecular interaction energies as well as the intermolecular orientation in these compounds.
Benzylideneaniline and salicylideneaniline can adopt a number of different orientations, which are close to energy. MMBA and MMSA have two orientations, close in energy, which are especially favoured. One is a “head-to-head” ordering and the other a “head-to-tail.”