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Issue 2, 2017
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Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies

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Abstract

1H-Indazole derivatives exhibit a remarkable property since some of them form chiral supramolecular structures starting from achiral monomers. The present work deals with the study of three perfluorinated 1H-indazoles that resolve spontaneously as conglomerates. These conglomerates can contain either a pure enantiomer (one helix) or a mixture of both enantiomers (both helices) with an enantiomeric excess (e.e.) of one of them. The difficulty of the structural analysis of these types of compounds is thus clear. We outline a complete strategy to determine the structures and configurations (M or P helices) of the enantiomers (helices) forming the conglomerates of these perfluorinated 1H-indazoles based on X-ray crystallography, solid state NMR spectroscopy and different solid state vibrational spectroscopies that are either sensitive (VCD) or not (FarIR, IR and Raman) to chirality, together with quantum chemical calculations (DFT).

Graphical abstract: Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies

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Publication details

The article was received on 15 Jul 2016, accepted on 30 Nov 2016 and first published on 30 Nov 2016


Article type: Paper
DOI: 10.1039/C6CP04940K
Citation: Phys. Chem. Chem. Phys., 2017,19, 1632-1643
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    Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies

    M. M. Quesada-Moreno, J. R. Avilés-Moreno, J. J. López-González, K. Jacob, L. Vendier, M. Etienne, I. Alkorta, J. Elguero and R. M. Claramunt, Phys. Chem. Chem. Phys., 2017, 19, 1632
    DOI: 10.1039/C6CP04940K

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