Fast degenerate double proton transfer in the solid state between two indazolinone tautomers†‡,10.1039/C0CE00249F

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Fast degenerate double proton transfer in the solid state between two indazolinone tautomers†‡

Marta Pérez-Torralba,Concepción López,Carlos Pérez-Medina,Rosa M. Claramunt,Elena Pinilla,M. Rosario Torres,Ibon Alkorta,José Elguero

CrystEngComm Pub Date : 09/07/2010 00:00:00 , DOI:10.1039/C0CE00249F

Abstract

The neutral dimer formed by 4,6-difluoro-1H,2H-indazolin-3-one and 3-hydroxy-4,6-difluoro-1H-indazole linked by two hydrogen bonds presents a very fast intermolecular double proton transfer in the solid state (ISSPT). The combined use of crystallography, solid state NMR and DFT [B3LYP/6-311++G(d,p)] calculations supports this interesting observation and allows us to estimate a barrier of about 20 kJ mol⁻¹.