QUANTUM-CHEMICAL INVESTIGATION OF CORRELATION BETWEEN THE POLAR FACTOR е AND THE CHARGE ON β-CARBON ATOM OF THE VINYL GROUP IN SUBSTITUTED STYRENES
Keywords:
quantum-chemical calculations, atom charge, Alfrey-Price schemeAbstract
Quantum-chemical calculations of the effective charges on β-carbon atom of vinyl group in substituted styrenes were carried out with the help of such semi-empirical methods as AM1, PM3, PM6, PM7 and RM1. Correlations between calculated values of the charges and the polar factor e in the Alfrey-Price scheme were determined. It was shown, that the best correlation gives the PM3 method, while parameterization of PM6 and PM7 methods is not suitable for parameter e prediction based on the values of the charge on β-carbon atom of vinyl group in substituted styrenes.
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