Assembly and weak interactions in the crystal structure of 2-amino-4-(3-bromophenyl)-1,3,5-triazinobenzimidazolium chloride studied by X-ray diffraction, vibrational spectroscopy, Hirshfeld surface analysis and DFT calculations

Add time:07/11/2019    Source:sciencedirect.com

Experimental and theoretical investigations on the molecular structure, electronic and vibrational properties of the title compound are presented in this study. The asymmetric unit of the 2-amino-4-(3-bromophenyl)-1,3,5-triazinobenzimidazolium chloride consists of a discrete protonated cations assembled with the chloride anion via NH⋯Cl, CH⋯Cl and NH⋯N hydrogen bonds. Moreover, the protonated aromatic system shows a π-π interaction adding an extra stability to the 2D architecture. Hirshfeld surface analysis employing 3D molecular surface contours and 2D fingerprint plots have been used to analyze intermolecular interactions present in the solid state. The ground state geometry of the title compound was optimized using density functional theory (DFT) at the 6311 + G(2d,2p) level of theory. Molecular parameters calculated using CPCM model of solvation has resulted in better agreement with measured spectra.

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