Issue 26, 2016

Structural and computational study of some new nano-structured Hg(ii) compounds: a combined X-ray, Hirshfeld surface and NBO analyses

Abstract

In this study, the synthesis of some new five coordinated mercury(II) complexes of a nitrogen donor Schiff base ligand is reported. The complexes were characterized by FT-IR, 1H NMR, 13C NMR, UV-visible, ESI-mass spectra and molar conductivity measurements. The nanoparticles of mercury(II) complexes were prepared by a sonochemical process and characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Based on spectral data, the general formula of HgLX2 (X = Cl, Br, I, N3 and SCN) was proposed for the complexes. The results of single crystal X-ray experiments for the HgLI2 and HgL(SCN)2 complexes confirm the spectral data and show distorted square-pyramidal geometries for metal centers. The packing of the molecules in the crystal structure is influenced by different intermolecular interactions such as N–H⋯I, C–H⋯I, C–H⋯O and C–H⋯π in HgLI2 complex and C–H⋯N, S⋯N, C–H⋯O and N⋯O in the HgL(SCN)2 complex. Hirshfeld surface analyses, especially dnorm surface and fingerprint plots, were used for decoding intermolecular interactions in the crystal network. The results indicate that in both complexes, the anions connected to the metal center, aromatic rings and their nitro substituent play an important role in the construction of the 3D architecture. Optimized molecular geometries were derived from density functional theory (DFT) calculations and the results were compared with experimental ones. NBO analysis was applied for investigation of intra and inter molecular bonding and conjugative interaction in molecular systems. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density with molecular electrostatic potential (MEP). The energies of frontier molecular orbitals (EHOMO and ELUMO), the energy band gap (EHOMOELUMO), chemical potential (μ), chemical hardness (η), global electrophilicity index (ω) and dipole moments (D) were calculated.

Graphical abstract: Structural and computational study of some new nano-structured Hg(ii) compounds: a combined X-ray, Hirshfeld surface and NBO analyses

Supplementary files

Article information

Article type
Paper
Submitted
31 Oct 2015
Accepted
02 Feb 2016
First published
15 Feb 2016

RSC Adv., 2016,6, 21396-21412

Structural and computational study of some new nano-structured Hg(II) compounds: a combined X-ray, Hirshfeld surface and NBO analyses

M. Montazerozohori, A. Masoudiasl, Th. Doert and H. Seykens, RSC Adv., 2016, 6, 21396 DOI: 10.1039/C5RA22899A

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