Evaluation of intrinsic reaction constants of resonance, field/inductive and polarizability effects through molecular structures subject to protonation
✍ Scribed by J. Catalán; J. Fabero; M. Sánchez-Cabezudo; J. L. G. De Paz; R. W. Taft
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 847 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0894-3230
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✦ Synopsis
This paper reports a theoretical approach based on nb initio calculations for the evaluation of intrinsic reaction constants of resonance, field/inductive and polarizability effects of compounds subject to protonation. Field/ inductive and polarizability constants can be evaluated from direct relationships between 6AE, and intrinsic contributions of the substituent. On the other hand, resonance constants should be estimated from relationships between the proton charge in the protonated molecular form and the intrinsic contributions of the substituent.
It is also shown that during a protonation process the change in rr charge of the carbon atom that is to bear the substituent should be the most suitable index for determining the rr-electron demand of the structure concerned.