The Size and Shape of the Component Molecules as the Factors Determining the Electronic Structure of Crystal Complexes

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Abstract
The molecular complexes of six aromatic diamines with various acceptors were classified into those complexes having essentially non-bonding ground states and those having dative ground states on the basis of their vibrational spectra. A method to arrange the complexes by the difference between the ionization potential of the donor molecule and the electron affinity of the acceptor molecule was proposed to demonstrate how important the size and shape of the component molecules are as the factors determining the electronic structures of crystal complexes. The electrostatic energies per molecule in 1 : 1 crystal complexes were found to range from 2.3 to 2.6 eV.