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

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 sing...

Full description

Saved in:
Bibliographic Details
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
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0957-4522
1573-482X
DOI:10.1007/s10854-023-10216-0