Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 119, Issue 29, Pages 8156-8162Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.5b03252
Keywords
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Funding
- FONDECYT (Chile) [1140343, 11130589]
- Millennium Science Initiative (Chile) [120082]
- UNAB [DI-219-12/N, DI-806-15/R]
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The highly varying experimental pK(a) values for 36 arylamines spanning 7 orders of magnitude is carefully examined. Within this framework, a valence condensed-to-atom model for the average ionization energy is introduced and tested. The theoretical approach is connected to orbital Fukui functions directly mapped into semilocal or regional site-specific responses. It is revealed that the average local ionization energies associated with the amino nitrogen atom is linearly correlated to the basicity of the substituted arylamines, properly reproducing the experimental ordering of basicity. The condensed-to-atom descriptor exhibits a high predictive power, providing a new direct reactivity evaluation of significant value.
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