title: 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.
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).
authors.affiliation: Grupo de Investigación Química Física Teórica y Experimental (FQM-173), Departamento de Química Física y Analítica, Facultad de Ciencias Experimentales, Universidad de Jaén, Campus de Las Lagunillas, E-23071 Jaén, Spain. jjlopez@ujaen.es.
authors.forename: María M
authors.initials: MM
authors.lastname: Quesada-Moreno
authors.affiliation: Departamento de Sistemas Físicos, Químicos y Naturales, Facultad de Ciencias Experimentales, Universidad Pablo de Olavide, Carretera de Utrera Km 1, E-41013 Sevilla, Spain.
authors.forename: Juan Ramón
authors.initials: JR
authors.lastname: Avilés-Moreno
authors.affiliation: Grupo de Investigación Química Física Teórica y Experimental (FQM-173), Departamento de Química Física y Analítica, Facultad de Ciencias Experimentales, Universidad de Jaén, Campus de Las Lagunillas, E-23071 Jaén, Spain. jjlopez@ujaen.es.
authors.forename: Juan Jesús
authors.initials: JJ
authors.lastname: López-González
authors.affiliation: Laboratoire de Chimie de Coordination du CNRS (LCC), 205 route de Narbonne, BP 44099, 31077 Toulouse Cedex 4, France and Université de Toulouse, UPS, INPT, LCC, 31077 Toulouse Cedex 4, France.
authors.forename: Kane
authors.initials: K
authors.lastname: Jacob
authors.affiliation: Laboratoire de Chimie de Coordination du CNRS (LCC), 205 route de Narbonne, BP 44099, 31077 Toulouse Cedex 4, France and Université de Toulouse, UPS, INPT, LCC, 31077 Toulouse Cedex 4, France.
authors.forename: Laure
authors.initials: L
authors.lastname: Vendier
authors.affiliation: Laboratoire de Chimie de Coordination du CNRS (LCC), 205 route de Narbonne, BP 44099, 31077 Toulouse Cedex 4, France and Université de Toulouse, UPS, INPT, LCC, 31077 Toulouse Cedex 4, France.
authors.forename: Michel
authors.initials: M
authors.lastname: Etienne
authors.affiliation: Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain.
authors.forename: Ibon
authors.identifier: http://orcid.org/0000-0001-6876-6211
authors.initials: I
authors.lastname: Alkorta
authors.affiliation: Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain.
authors.forename: José
authors.initials: J
authors.lastname: Elguero
authors.affiliation: Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, Universidad Nacional de Educación a Distancia, Senda del Rey, 4, E-28040 Madrid, Spain.
authors.forename: Rosa M
authors.initials: RM
authors.lastname: Claramunt