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Substituent effects on the charge density in the formyl group
Author(s) -
Eisenstein M.,
Hirshfeld F. L.
Publication year - 1983
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.540040104
Subject(s) - substituent , chemistry , wave function , charge (physics) , computational chemistry , group (periodic table) , yield (engineering) , molecule , charge density , gaussian , crystallography , atomic physics , molecular physics , stereochemistry , physics , thermodynamics , quantum mechanics , organic chemistry
SCF wavefunctions with similar extended Gaussian bases for the series HCOX with X = H, OH ( syn and anti ), NH 2 , CN, and F yield closely similar charge deformation density maps in the formyl region of all six molecules. The differences, measured by moments of partitioned atomic deformation densities, correlate almost linearly with the Hammett substituent parameters σ I and σ R of the several substituents X. However, systematic deviations, especially in the carbon fragment, suggest the need for modified values of the inductive parameters σ I for the correlation of these molecular charge densities.