title: Self-assembly structures of 1H-indazoles in the solution and solid phases: a vibrational (IR, FIR, Raman, and VCD) spectroscopy and computational study.
abstract: 1H-indazoles are good candidates for studying the phenomena of molecular association and spontaneous resolution of chiral compounds. Thus, because the 1H-indazoles can crystallize as dimers, trimers, or catemers, depending on their structure and the phase that they are in, the difficulty in the experimental analysis of the structure of the family of 1H-indazoles becomes clear. This difficulty leads us to contemplate several questions: How can we determine the presence of different structures of a given molecular species if they change according to the phase? Could these different structures be present in the same phase simultaneously? How can they be determined? To shed light on these questions, we outline a very complete strategy by using various vibrational spectroscopic techniques that are sensitive (VCD) and insensitive (IR, FIR, and Raman) towards the chirality, together with quantum chemical calculations.
authors.affiliation: Departamento de Química Física y Analítica, Universidad de Jaén, Campus Las Lagunillas, 23071 Jaén (Spain).
authors.forename: J R
authors.initials: JR
authors.lastname: Avilés Moreno
authors.forename: M M
authors.initials: MM
authors.lastname: Quesada Moreno
authors.forename: J J
authors.initials: JJ
authors.lastname: López González
authors.forename: R M
authors.initials: RM
authors.lastname: Claramunt
authors.forename: C
authors.initials: C
authors.lastname: López
authors.forename: I
authors.initials: I
authors.lastname: Alkorta
authors.forename: J
authors.initials: J
authors.lastname: Elguero
keywords: chirality; density functional calculations; hydrogen bonds; quantum chemistry; vibrational spectroscopy