Quantitative Investigation into the Role of Intermolecular Interactions in Crystalline Fluorinated Triazoles

A detailed study on the investigation of noncovalent interactions in the role of building supramolecular networks and quantification of various intermolecular interactions have been carried out for a total of seven newly synthesized and characterized fluorine substituted triazole compounds (1–7). The supramolecular structures are determined from the technique of single-crystal X-ray diffraction. The Hirshfeld surfaces and 2D fingerprint plots compare the contribution of intermolecular interactions in the crystal structure. PIXEL calculation estimates the interaction energy of the dimers present in the compounds. AIM calculation confirms the existence of the interactions exhibited by the dimers through the existing bond paths with significant electron density values at bond critical points (BCPs). The strength and nature of the bonds are characterized through topological analysis of the electron density distribution at (3, −1) bond critical points. The detailed analysis of topological parameters characterizes the interactions as closed-shell interactions. Furthermore, the NCI plot index identifies the nature of the noncovalent interactions. Hence, in the present study, an explicit computational analysis has been precisely performed to investigate the characteristics of noncovalent interactions in controlling the packing of the molecules in the solid state.