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Vol. 37 No. 5 (2025): Vol 37 Issue 5, 2025

Copyright (c) 2025 Peter Solo, Dziesekhrietuo Khruomo, Antidong Jamir, Vestal Sankhro, Vesütolü Swüro, Nükütho khüsoh, Nilo Katti

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This work is licensed under a Creative Commons Attribution 4.0 International License.

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

https://doi.org/10.14233/ajchem.2025.33563
Peter Solo
Department of Chemistry, St. Joseph’s College (A) Jakhama, Kohima-797001, India; Department of Environmental Studies, St. Xavier College, Jalukie-797110, India
https://orcid.org/0000-0001-5251-9654
Dziesekhrietuo Khruomo
Department of Physics, St. Joseph’s College (A) Jakhama, Kohima-797001, India
https://orcid.org/0009-0009-6751-9775
Antidong Jamir
Department of Physics, St. Joseph’s College (A) Jakhama, Kohima-797001, India
https://orcid.org/0009-0008-7942-3642
Vestal Sankhro
Department of Chemistry, St. Joseph’s College (A) Jakhama, Kohima-797001, India
https://orcid.org/0009-0003-8549-5435
Vesütolü Swüro
Department of Chemistry, St. Joseph’s College (A) Jakhama, Kohima-797001, India
https://orcid.org/0009-0007-5173-7116
Nükütho Khüsoh
Department of Chemistry, St. Joseph’s College (A) Jakhama, Kohima-797001, India
https://orcid.org/0009-0008-5238-1817
Nilo Katti
Department of Chemistry, St. Joseph’s College (A) Jakhama, Kohima-797001, India
https://orcid.org/0009-0007-6893-1513

Corresponding Author(s) : Peter Solo

solopeter82@gmail.com

Asian Journal of Chemistry, Vol. 37 No. 5 (2025): Vol 37 Issue 5, 2025

Abstract

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.

Keywords

Benzimidazole DFT Hirshfeld surface Density of states
(1)
Solo, P.; Khruomo, D.; Jamir, A.; Sankhro, V.; Swüro, V.; Khüsoh, N.; Katti, N. Synthesis, Crystal Structure and DFT Analysis of 2-(2-Chlorophenyl)-1H-benzo[d]imidazole As Charge Transport and Non-Linear Optical Material. ajc 2025, 37, 1090-1100.
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