Synthesis, structure, Hirshfeld surface, crystal voids, energy framework and DFT analysis of 1H-benzo[d]imidazole-2(3H)-thione

Abstract

1H-Benzo[d]imidazole-2(3H)-thione (BIT), (C7H6N2S), has been synthesized and characterized by IR, 1H NMR, EIMS mass spectra, single crystal X-ray data and elemental analysis techniques. The final refinement of the structure yielded R-facor of 4.2%. for 651 observed reflections. The structure has been characterized for its interesting properties like Hirshfeld surface analysis which has been carried out to understand different interaction contacts of the molecule and strength of the molecular packing in the crystal. The mechanical strength of crystal has been confirmed from a void volume analysis. The energy frameworks have been constructed for the investigation of stability of the compound and the type of dominant energy through different intermolecular interaction energies. Density functional theory (DFT) calculations have been performed to analyze Mulliken charge and HOMO-LUMO energy levels. An integrated approach for the crystal structure and its properties analyses are presented in this paper.