Abstract
The molecular polarizability of a number of Shiff bases and compounds with similar structures is calculated by B3LYP/6-311G(d,p) (d 5) method. The comparison of calculated data with available experimental illustrates the stable correlation between the calculated and experimental polarization tensor components. The calculation results confirm the applicability of the additivity approximation to estimate the polarizability of azomethines with terminal substituents. The relation between the molecular anisotropy of polarizability of azomethines and the temperature of the phase transition nematic-isotropic liquid is examined. Also the effect of acoplanarity degree of azomethines on the molecular polarizability is considered.
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