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Issue 12, 2010
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Fast degenerate double proton transfer in the solid state between two indazolinone tautomers

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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.

Graphical abstract: Fast degenerate double proton transfer in the solid state between two indazolinone tautomers

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Publication details

The article was received on 31 May 2010, accepted on 14 Aug 2010 and first published on 07 Sep 2010


Article type: Communication
DOI: 10.1039/C0CE00249F
Citation: CrystEngComm, 2010,12, 4052-4055
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    Fast degenerate double proton transfer in the solid state between two indazolinone tautomers

    M. Pérez-Torralba, C. López, C. Pérez-Medina, R. M. Claramunt, E. Pinilla, M. R. Torres, I. Alkorta and J. Elguero, CrystEngComm, 2010, 12, 4052
    DOI: 10.1039/C0CE00249F

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