A-PRIORI PREDICTION OF SUBSTITUENT AND SOLVENT EFFECTS IN THE BASICITY OF NITRILES

Authors
COLOMINAS C OROZCO M LUQUE FJ BORRELL JI TEIXIDO J
Citation
C. Colominas et al., A-PRIORI PREDICTION OF SUBSTITUENT AND SOLVENT EFFECTS IN THE BASICITY OF NITRILES, Journal of organic chemistry, 63(15), 1998, pp. 4947-4953
Citations number
53
Categorie Soggetti
Chemistry Inorganic & Nuclear
Journal title
Journal of organic chemistry → ACNP
ISSN journal
00223263
Volume
63
Issue
15
Year of publication
1998
Pages
4947 - 4953
Database
ISI
SICI code
0022-3263(1998)63:15<4947:APOSAS>2.0.ZU;2-5
Abstract
The relative basicity of a series of nitriles in the gas phase, chloro form, and aqueous solution is studied using ab initio and state of the art SCRF methods. Theoretical results reproduce well the available ex perimental data for a large series of nitrile derivatives. The origin of basicity differences in solution within the series is analyzed. The impact of the results in the understanding of nitrile chemistry is di scussed.