Molecular orbital calculations on solvents and other small molecules: Correlation between electronic and molecular properties ν, α MOL , π*, and β.

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Molecular orbital calculation by the MINDO/3 method are reported for 50 compounds used as solvents in chemical reactions. Relationships between various parameters of electronic structure and molecular properties such as dipole moment, polarizability and Taft solvent parameters are presented. Comparison between experimental values of π* and calculated values is given.