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Self-Assembly Structures of 1H-Indazoles in the Solution and Solid Phases: A Vibrational (IR, FIR, Raman, and VCD) Spectroscopy and Computational Study

Authors

  • Dr. J. R. Avilés Moreno,

    1. Departamento de Química Física y Analítica, Universidad de Jaén, Campus Las Lagunillas, 23071 Jaén (Spain)
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  • M. M. Quesada Moreno,

    1. Departamento de Química Física y Analítica, Universidad de Jaén, Campus Las Lagunillas, 23071 Jaén (Spain)
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  • Prof. J. J. López González,

    Corresponding author
    1. Departamento de Química Física y Analítica, Universidad de Jaén, Campus Las Lagunillas, 23071 Jaén (Spain)
    • Departamento de Química Física y Analítica, Universidad de Jaén, Campus Las Lagunillas, 23071 Jaén (Spain)
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  • Prof. R. M. Claramunt,

    Corresponding author
    1. Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, Universidad Nacional de Educación a Distancia (UNED), Senda del Rey 9, 28040 Madrid (Spain)
    • Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, Universidad Nacional de Educación a Distancia (UNED), Senda del Rey 9, 28040 Madrid (Spain)
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  • Prof. C. López,

    1. Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, Universidad Nacional de Educación a Distancia (UNED), Senda del Rey 9, 28040 Madrid (Spain)
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  • Prof. I. Alkorta,

    1. Instituto de Química Médica (IQM-CSIC), Juan de la Cierva, 3, 28006 Madrid (Spain)
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  • Prof. J. Elguero

    Corresponding author
    1. Instituto de Química Médica (IQM-CSIC), Juan de la Cierva, 3, 28006 Madrid (Spain)
    • Instituto de Química Médica (IQM-CSIC), Juan de la Cierva, 3, 28006 Madrid (Spain)
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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.

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