Crystal structure and solid state assembly inspection by Hirshfeld surface analysis of the imidazole-based ligand

ЖСХ, т.66, №2, 2025, 140355

Received: August, 4, 2024
Revised: October, 31, 2024
Accepted for publication: November, 1, 2024
DOI 10.26902/JSC_id140355
EDN: QRVPUL
Views: 210

¹ Department of Chemistry, College of Science, University of Kirkuk, Kirkuk, Iraq

² Naci Topçuoğlu Vocational High School, Biomedical Device Tecnology Program, Gaziantep University, Gaziantep, Turkey

³ Chemistry Department, Faculty of Science, Al-Baha University, Al-Baha, Saudi Arabia

⁴ Department of Chemistry, Faculty of Science, Sohag University, Sohag, Egypt

The previously synthesized 4-(2,4,5-triphenyl-1H-imidazol-1-yl)benzoic acid (THBA) structure was characterized by single crystal and finally confirmed by single crystal X-ray diffraction method. This molecule crystallizes in the orthorhombic crystal system, P2₁2₁2₁ space group, with crystal parameters, found a = 9.3659(8) Å, b = 10.9060(8) Å, c = 21.2433(18) Å, Z = 4 and V = 2169.9(3) Å³. A single-crystal X-ray investigation of the compound revealed that hydrogen bonds and van der Waals interactions play a crucial role in the stability of the crystal packing. At this point, comparative studies on crystallographic properties and Hirshfeld surface analysis have been carried out to characterize the binding states and crystal structure of THBA at molecular stability. The supramolecular features contain N—H⋯O (inter) and C—H⋯O (inter and intra) hydrogen bonding interactions, which are supported using Hirshfeld surface and 2D fingerprint analysis.

Keywords: imidazole, SC-XRD, Hirshfeld surface analysis, fingerprint

Импакт-фактор 2025 1.5
Срок опубликования 4 мес

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