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Theoretical and experimental studies on three new coordination complexes of Co(II), Ni(II), and Cu(II) with 2,4-dichloro-6-{(E)-[(5-chloro-2 sulfanylphenyl)imino]methyl}phenol Schiff base ligand

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Abstract

Three mononuclear coordination complexes of Co(II), Ni(II), and Cu(II) have been synthesized from 2,4-dichloro-6-{(E)-[(5-chloro-2-sulfanylphenyl)imino]methyl}phenol ligand (H 2 L) obtained by simple condensation reaction of 3,5-dichloro-2-hydroxybenzaldehyde and 2-amino-4-chlorobenzenethiol and characterized by elemental analysis, spectral (FT-IR, electronic, and 1H-NMR), molar conductance, thermal, SEM, PXRD, and fluorescence studies. The PXRD analysis and SEM-EDX micrographs show the crystalline nature of complexes. The domain size and the lattice strain of synthesized compounds have been determined according to Williamson–Hall plot. TG of the synthesized complexes illustrates the general decomposition pattern of the complexes. The ligand exhibits an interesting fluorescence property which is suppressed after complex formation. The Co(II) complex adopted a distorted octahedral configuration while Ni(II) and Cu(II) complexes showed square planar geometry around metal center. The geometry optimization, HOMO-LUMO, molecular electrostatic potential map (MEP), and spin density of synthesized compounds have been performed by density functional theory (DFT) method using B3LYP/6-31G and B3LYP/LANL2DZ as basis set.

Three new coordination complexes of Co(II), Ni(II) and Cu(II) with 2,4-dichloro-6-{(E)-[(5-chloro-2 sulfanylphenyl)imino]methyl}phenol Schiff base ligand.

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Acknowledgments

BSK specially thanks UGC, New Delhi, India, for financial assistance. He is thankful to the Head, Department of Chemistry, Dr. H. S. Gour University, Sagar India, for departmental facilities. He highly acknowledges Mr. Sandeep Tiwari, Department of Physical Science, M.G.C.G. Vishwvidyalaya, Chitrakoot, Satna (M.P.), India and Ms. Anjali Tiwari, Department of Chemistry, Dr. H. S. Gour University, Sagar India for their valuable guidance and motivational support time to time. He is also thankful to Sophisticated Instrumentation Center, Dr. H. S. Gour University, Sagar for making available Powder X-ray Diffraction, thermal analysis and SEM-EDAX facility.

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  1. Department of Chemistry, Dr. H. S. Gour Central University, Sagar, India, 470003

    Brajendra S. Kusmariya & A. P. Mishra

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  1. Brajendra S. Kusmariya
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Kusmariya, B.S., Mishra, A.P. Theoretical and experimental studies on three new coordination complexes of Co(II), Ni(II), and Cu(II) with 2,4-dichloro-6-{(E)-[(5-chloro-2 sulfanylphenyl)imino]methyl}phenol Schiff base ligand. J Mol Model 21, 278 (2015). https://doi.org/10.1007/s00894-015-2805-z

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