Abstract
ABSTRACTThe 1:1 cocrystal of 2-amino-3-bromopyridine (2A3BP) with 4-methylbenzoic acid (4MBA) has been prepared by slow evaporation method in methanol, which was crystallized in monoclinic P21/c space group having two molecules in the asymmetric unit. The cocrystal has been characterized by single crystal X-ray analysis, FTIR, 1H NMR, 13C NMR, and Powder XRD. Theoretical investigations have been calculated by HF and density function (B3LYP) method with the 6-311+G(d,p) basis set. The vibrational frequencies together with the 1H NMR and 13C NMR chemical shifts have been calculated on the fully optimized geometry of 1. Theoretical calculations of bond parameters, harmonic vibration frequencies, and isotropic chemical shifts are in good agreement with the experimental results. Solvent-free formation of these cocrystal was confirmed by powder X-ray diffraction analysis. The crystal structure was stabilized by Npyridine—H···O = C, C = O—H···Npyridine and C—H···Br hydrogen bonding interactions.
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