Abstract
ABSTRACT 4′-Methyl-biphenyl-4-carbonitrile and the 4′-Methoxy-biphenyl-4-carbonitrile homologous series are known to exhibit calamitic (nematic and/or smectic) liquid crystal phases. In this work, aspect ratios x (length/diameter) for these molecules are computed from electronic structure calculations using ab initio HF/3-21G//PM3 level of theory/numerical precision. Aspect ratios were calculated from ovality Ov, defined as Ov=(A/4π)/(3V/4π)2/3, where V is the molecular volume and A the surface area. Derivations of thermotropic liquid crystal aspect ratios as a function of Ov, by this model are in agreement with observed values and permit an adequate description of the liquid crystal molecular geometry.
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