A theoretical study of the gas phase (proton affinity) and aqueous (pKa) basicity of a series of 150 pyrazoles

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2015 Spain English Publisher:Royal Society of Chemistry (RSC)Journal:New Journal of Chemistry, volume 39, pages 2,861-2,871 (issn: 1144-0546, eissn: 1369-9261,

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Authors: Marín-Luna, Marta; Alkorta, Ibon; Elguero, José;

doi: 10.1039/c4nj02201g

handle: 10261/113970

A theoretical study of the gas phase (proton affinity) and aqueous (pKa) basicity of a series of 150 pyrazoles

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Abstract

Experimental proton affinities and pKas covering a range of 208 kJ mol−1and 10.3 pKaunits, respectively, have been analyzed theoretically.

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Spain

Related Organizations

Spanish National Research Council
Spain
Instituto de Química Médica
Spain

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