Synthesis, spectral, structural, Hirshfeld surface and DFT studies on bis(N-(4-fluorobenzyl)-N-(2-phenylethyl)dithiocarbamato-S,S′)zinc(II) and its use for the preparation of ZnS and ZnO nanoparticles

• Published in: Journal of sulfur chemistry 2017-09, Vol.38 (5), p.555-571
• Main Authors: Sathiyaraj, Ethiraj, Tamilvanan, Sundaramoorthy, Thirumaran, Subbiah, Ciattini, Samuele
• Format: Article
• Language: English
• Subjects: Crystal structure; DFT studies; Diffraction; Light irradiation; Molecular orbitals; Nanoparticles; Photocatalysis; Rhodamine; Surface analysis (chemical); X-ray diffraction; X-rays; Zinc oxide; Zinc oxides; Zinc sulfide; Zinc(II) dithiocarbamates
• ISSN: 1741-5993; 1741-6000
• DOI: 10.1080/17415993.2017.1327592

Two new complexes, bis(N-(2-phenylethyl)-N-(4-fluorobenzyl)dithiocarbamato-S,S′)zinc(II) (1) and bis(N-(2-phenylethyl)-N-(4-chlorobenzyl)dithiocarbamato-S,S′)zinc(II) (2), have been synthesized and characterized by various physicochemical techniques. Structure of 1 has been determined by single crystal X-ray diffraction. Complex 1 is a dimer. Zinc atom is four coordinated with a distorted tetrahedral environment. Geometry optimization, geometrical parameters, molecular electrostatic potential (MEPs) and frontier molecular orbital analysis of dimeric and monomeric structures of 1 have been carried out by DFT methods and compared with the experimental X-ray diffraction data. The noncovalent interactions in the complex 1 have been analyzed using Hirshfeld surface analysis. 1 and 2 have been used as single source precursors for the preparation of zinc sulfide and zinc oxide nanoparticles. As-prepared zinc sulfides and zinc oxides have been characterized by powder X-ray diffraction (PXRD), scanning electron microscope (SEM), UV-vis absorption, photoluminence and energy dispersive X-ray spectroscopy (EDS). X-ray diffraction study reveals that zinc sulfides and zinc oxides are composed of rhombohedral and hexagonal phases, respectively. Photocatalytic activities of zinc sulfides and zinc oxides were evaluated by degradation of rhodamine B in aqueous solution under UV light irradiation. The results demonstrated the capability of zinc sulfides and zinc oxides as photocatalyst under UV irradiation to degrade the dye.