Article ID Journal Published Year Pages File Type
9577646 Chemical Physics Letters 2005 4 Pages PDF
Abstract
The basicity of aniline derivatives substituted with F, Cl, OH, NO2, and CN groups in ortho, meta, and para positions is quantitatively related to different properties obtained from the QTAIM theory. The linear relationships obtained between these properties and the pKa values improve significantly when ortho, meta, and para substituted anilines are considered independently. In particular, the worst correlations are obtained for the ortho substituted derivatives and the better results for the para substituted derivatives.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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