Theoretical study on mesogenic core structures of nematic liquid crystalline compounds.


The structures and intermolecular interaction energies of 10 dimers, included in the mesogenic core structures of typical liquid crystalline (LC) compounds, are obtained at the MP2/6-31G(d) level of theory. It is proved that the dispersion energy significantly contributes to the total interaction energy of these dimers. Even when bulky substituents are… (More)


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