Exploration of supramolecular interactions, Hirshfeld surface, FMO, molecular electrostatic potential (MEP) analyses of pyrazole based Zn(II) complex

• Published in: Journal of the Indian Chemical Society 2024-10, Vol.101 (10), p.101275, Article 101275
• Main Authors: Chatterjee, Suranjana, Afzal, Mohd, Mandal, Pulak Chandra, Modak, Ritwik, Guin, Mridula, Konar, Saugata
• Format: Article
• Language: English
• Subjects: Hirshfeld surface; HOMO and LUMO; MEP; Supramolecular interactions
• ISSN: 0019-4522
• DOI: 10.1016/j.jics.2024.101275

The supramolecular interactions of title compound [Zn(HL2)](ClO4)2(MeOH)2] (1) where, HL2=((Z)-N’-(5-methyl-1H-pyrazole-3-carbonyl)pyrazine-2-carbohydrazonamide) are explored in detail. With a detailed scrutiny of visualizing of title compound 1, the crystal packing is mainly directed by strong hydrogen bonding interactions observed N–H⋯N and N–H⋯O but, in addition, weak interactions such as C–H⋯π, π⋯π are also sighted to stabilize the crystal self-assembly. Electronic structure of the complex is determined using DFT calculations at B3LYP level with mixed basis set. Theoretically calculated structural parameters are in good match with the experimentally obtained parameters from XRD. TDDFT calculation is performed to simulate the UV–Vis absorption spectra of the complex. Molecular reactivity and stability of the complex has been assessed through frontier molecular orbital analysis and also through evaluation of molecular electrostatic potential (MEP). Hirshfeld surface analysis, which uses molecular surface contours and 2D fingerprint plots to visually analyze intermolecular interactions in crystal structures, has been used to examine molecular morphologies. The Hirshfeld surface and fingerprint plots are accompanied by crystal structure analysis allowed for the discovery of the important intermolecular interactions. [Display omitted] •Weak forces like π … π and CH … π interactions have constructed self-assembly process.•Molecular reactivity and stability of the complex have made through frontier molecular orbital analysis.•Hirshfeld surface analysis has been carried out.•Molecular electrostatic potential (MEP) demonstrations the electrophilic and nucleophilic reactivity sites.