Investigation on the growth, structure and physical properties of pyridin-1-ium-2-carboxylate benzimidazole (1:1) hydrate single crystal

• Published in: Journal of materials science. Materials in electronics 2023-04, Vol.34 (11), p.939, Article 939
• Main Authors: Sivapriya, S., Raja, R. Subramaniyan, Kumar, A. Arun, Balasubramanian, K., Beaula, T. Joselin, Padmasree, G.
• Format: Article
• Language: English
• Subjects: Carboxylic acids; Characterization and Evaluation of Materials; Chemical properties; Chemistry and Materials Science; Crystal growth; Diamond pyramid hardness; Dielectric properties; Functional groups; Laser damage; Materials Science; Mathematical analysis; Mechanical properties; Molecular docking; Molecular orbitals; Molecular structure; Optical and Electronic Materials; Optical properties; Physical properties; Quantum chemistry; Single crystals; Unit cell
• ISSN: 0957-4522; 1573-482X
• DOI: 10.1007/s10854-023-10216-0

Pyridin-1-ium-2-carboxylate Benzimidazole hydrate (PCBH) crystals was synthesized from Benzimidazole and Pyridine 1-ium-2-carboxylic acid in 1:1 ratio and were grown as single crystals using methanol solvent by conventional evaporation growth method. The unit cell parameters were obtained using single crystal X-Ray Diffraction. The presence of the functional groups in the PCBH compound have been identified using the FTIR spectra. The linear optical properties of solution grown PCBH crystals were analyzed using UV–Vis spectrometer. The DFT was used to figure out the best molecular structures, frontier molecular orbitals, and quantum chemical properties of the grown compound. The calculations were done at the B3LYP/6-311G (d,p) level. Vickers Microhardness Tester was employed for the analysis of mechanical properties of the crystal. The dielectric characteristics were investigated. The laser damaged threshold of PCBH crystal was identified. The molecular docking study suggests that it possesses antibacterial action and displays minimal binding energy. The ADMET factors and drug-likeness are used to predict the pharmacokinetic features of PCBH molecule. PCBH compound is clearly well-optimized and recommended for the prevention of any bacterial illness according to the results.