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A fast empirical method for the calculation of molecular polarizability

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Summary

A simple empirical method for the calculation of static molecular polarizability is described. The method is based on Slater's rules for the calculation of effective atomic nuclear shielding constants. The calculated molecular polarizabilities of a series of organic molecules correlated well (r=0.98) with experimental measurements. Accurate calculated polarizabilities can be obtained rapidly by this method and may prove useful in deriving relationships between chemical structure and properties.

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  1. Wellcome Research Laboratories, Department of Physical Sciences, Langley Court, BR3 3BS, Beckenham, Kent, U.K.

    Robert C. Glen

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  1. Robert C. Glen
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Glen, R.C. A fast empirical method for the calculation of molecular polarizability. J Computer-Aided Mol Des 8, 457–466 (1994). https://doi.org/10.1007/BF00125380

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  • DOI: https://doi.org/10.1007/BF00125380

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