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Molecular orbital calculations on solvents and other small molecules: Correlation between electronic and molecular properties ν, α MOL , π*, and β.
Author(s) -
Lewis David F.V.
Publication year - 1987
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.540080803
Subject(s) - mindo , polarizability , molecular orbital , dipole , computational chemistry , chemistry , molecule , solvent effects , moment (physics) , solvent , chemical physics , molecular physics , organic chemistry , physics , quantum mechanics
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.