Evaluation of intrinsic reaction constants of resonance, field/inductive and polarizability effects through molecular structures subject to protonation

Autor:	R. W. Taft, J. Fabero, J. L. G. De Paz, Javier Catalán, M. Sanchez-Cabezudo
Rok vydání:	1996
Předmět:	Proton Field (physics) Organic Chemistry Substituent Charge (physics) Protonation Resonance (particle physics) chemistry.chemical_compound chemistry Chemical physics Polarizability Ab initio quantum chemistry methods Computational chemistry Physical and Theoretical Chemistry
Zdroj:	Journal of Physical Organic Chemistry. 9:87-104
ISSN:	1099-1395 0894-3230
DOI:	10.1002/(sici)1099-1395(199602)9:2<87::aid-poc757>3.0.co;2-9
Popis:	This paper reports a theoretical approach based on ab 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 δΔEp 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 π charge of the carbon atom that is to bear the substituent should be the most suitable index for determining the π-electron demand of the structure concerned.
Databáze:	OpenAIRE
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