Self-assembly structures of 1H-indazoles in solution and solid phases: A vibrational (IR, FarIR, Raman and VCD) and computational study

Abstract

1H-indazoles are good candidates to study phenomena of molecular association and spontaneous resolution of chiral compounds. Thus, because the 1H-indazoles can crystallize forming dimers, trimers or catemers, depending on their structure and the phase where they are, the difficulty of the experimental analysis of the structure of the family of 1H-indazoles is clear. This lead to contemplate several questions: How can we determine the presence of different structures of a determined molecular species if they change according to the phase? Could these different structures be present in the same phase simultaneously? How can it be determined? In order to shed light on these questions, we outline a very complete strategy by using different techniques of vibrational spectroscopy sensitive (VCD) and not sensitive (IR, FarIR and Raman) to the chirality together with quantum chemical calculations.