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

AuthorsPérez-Torralba, M.; López, C.; Pérez-Medina, Carlos; Claramunt, Rosa M.; Pinilla, Elena; Torres, M. R.; Alkorta, Ibon ; Elguero, José
Issue Date2010
PublisherRoyal Society of Chemistry (UK)
CitationCrystEngComm 12: 4052- 4055 (2010)
AbstractThe 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. © 2010 The Royal Society of Chemistry.
Publisher version (URL)http://dx.doi.org/10.1039/c0ce00249f
Identifiersdoi: 10.1039/c0ce00249f
issn: 1466-8033
Appears in Collections:(IQM) Artículos
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