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Self‐Assembly Structures of 1 H ‐Indazoles in the Solution and Solid Phases: A Vibrational (IR, FIR, Raman, and VCD) Spectroscopy and Computational Study
Author(s) -
Avilés Moreno J. R.,
Quesada Moreno M. M.,
López González J. J.,
Claramunt R. M.,
López C.,
Alkorta I.,
Elguero J.
Publication year - 2013
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201300503
Subject(s) - raman spectroscopy , chirality (physics) , chemistry , infrared spectroscopy , phase (matter) , resolution (logic) , spectroscopy , quantum chemical , infrared , molecular vibration , chemical physics , crystallography , molecule , computational chemistry , physics , chiral symmetry , optics , organic chemistry , quantum mechanics , computer science , nambu–jona lasinio model , quark , artificial intelligence
1 H ‐indazoles are good candidates for studying the phenomena of molecular association and spontaneous resolution of chiral compounds. Thus, because the 1 H ‐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 1 H ‐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.