Synthesis, Crystal Structure and DFT Analysis of 2-(2-Chlorophenyl)-1H-benzo[d]imidazole as Charge Transport and Non-Linear Optical Material

A benzimidazole crystal, specifically 2-(2-chlorophenyl)-1H-benzo[d]imidazole, exhibiting distinctive unit cell parameters has been synthesized and its crystal structure (CCDC no: 2390665) has been confirmed through single-crystal X-ray diffraction. The stability of the structure is primarily attributed to N-H---N interactions, while relatively weaker Cl---H interactions also play a role in the crystal formation. Hirshfeld surface analysis has been employed to investigate the non-covalent interactions and to gain insights into the crystal packing. Additionally, DFT quantum chemical calculations have been conducted to examine reactivity indices, electronic transition band gaps and the density of states of the synthesized compound. It is postulated that this compound not only contributes to the existing crystallographic data but may also serve as a material for ambipolar charge transfer applications, as well as in optical and nonlinear optical studies.