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The calculation of molar polarizabilities by the CNDO/2 method: Correlation with the hydrophobic parameter, log P
Author(s) -
Lewis David F. V.
Publication year - 1989
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540100202
Subject(s) - cndo/2 , polarizability , chemistry , molecular orbital , computational chemistry , molecule , molecular physics , organic chemistry
Results of molecular orbital (MO) calculations by the complete neglect of differential overlap ( CNDO /2) method on 50 small molecules are reported. The summation of calculated atomic polarizabilities are equated with molecular polarizabilities, and these are compared with experimentally determined values. It is found that there is very good agreement between calculated and experimental molecular polarizability. This provides a reliable method for the determination of molecular polarizabilities for compounds for which experimental values are not known. The relationship between log P and polarizability is discussed and analyzed in terms of contributions from electronic components to the partitioning energy.