LFER approach to the effects of neutral and anionic substituents on the νCO bands of ring_ substituted ethylbenzoates and acetophenones
✍ Scribed by I.G. Binev; P.J. Vassileva; Ts.M. Kolev; I.N. Juchnovski
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 205 KB
- Volume
- 114
- Category
- Article
- ISSN
- 0022-2860
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📜 SIMILAR VOLUMES
Quantum similarity measures were used to estimate dissociation constants for acid-base equilibria. It is proposed that the dissociation constant of a carboxylic acid may be described by the electronic density function of the COOH group and quantified by the self-similarity measure of this fragment.
The magnitude of the a-effect for reactions of 4-nitrophenyl substituted benzoates with a pair of anionic nucleophiles is independent of the electronic nature of the acyl substituent, while the one for the corresponding reactions with a pair of neutral nucleophiles increases as the acyl substituent