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Substituent effects on the charge density in the formyl group

✍ Scribed by M. Eisenstein; F. L. Hirshfeld

Publisher: John Wiley and Sons
Year: 1983
Tongue: English
Weight: 695 KB
Volume: 4
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540040104

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✦ Synopsis

SCE' wavefunctions with similar extended Gaussian bases for the series HCOX with X = H, OH ( s y n and a n t i ) , NHz, 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 GI and CTR of the several substituents X. However, systematic deviations, especially in the carbon fragment, suggest the need for modified values of the inductive parameters GI for the correlation of these molecular charge densities.

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