A Priori Prediction of Substituent and Solvent Effects in the Basicity of Nitriles

Carles Colominas, Modesto Orozco, Francisco J. Luque, José I. Borrell, Jordi Teixidó

Research output: Indexed journal article Articlepeer-review

26 Citations (Scopus)

Abstract

The relative basicity of a series of nitriles in the gas phase, chloroform, and aqueous solution is studied using ab initio and state of the art SCRF methods. Theoretical results reproduce well the available experimental 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 discussed. * To whom correspondence should be addressed. † Institut Químic de Sarrià, Universitat Ramon Llull.

Original languageEnglish
Pages (from-to)4947-4953
Number of pages7
JournalJournal of Organic Chemistry
Volume63
Issue number15
DOIs
Publication statusPublished - 24 Jul 1998

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