Comparison of quantum chemical parameters and Hammett constants in correlating pK(a) values of substituted anilines.

@article{Gross2001ComparisonOQ,
  title={Comparison of quantum chemical parameters and Hammett constants in correlating pK(a) values of substituted anilines.},
  author={Kevin C. Gross and Paul G. Seybold and Zenaida Peralta-Inga and Jane S. Murray and Peter Politzer},
  journal={The Journal of organic chemistry},
  year={2001},
  volume={66 21},
  pages={6919-25}
}
Historically, Hammett constants have been extremely effective in describing the influence of substituents on chemical reactivity and other physical and chemical properties, whereas variables derived from quantum chemical calculations have generally been less effective. Taking the experimental pK(a)s of substituted anilines as a representative physicochemical property, five ab initio quantum chemical indices are compared for effectiveness as one-parameter regression descriptors for pK(a). All of… CONTINUE READING

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