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Kusmariya BS, Mishra AP. 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. 2015;21(11):278doi: 10.1007/s00894-015-2805-z.
Kusmariya, B. S., & Mishra, A. P. (2015). 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. Journal of molecular modeling, 21(11), 278. https://doi.org/10.1007/s00894-015-2805-z
Kusmariya, Brajendra S, and 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." Journal of molecular modeling vol. 21,11 (2015): 278. doi: https://doi.org/10.1007/s00894-015-2805-z
Kusmariya BS, Mishra AP. 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. 2015 Nov;21(11):278. doi: 10.1007/s00894-015-2805-z. Epub 2015 Oct 05. PMID: 26438445.
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J Mol Model. 2015 Nov;21(11):278. doi: 10.1007/s00894-015-2805-z. Epub 2015 Oct 05.

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.

Journal of molecular modeling

Brajendra S Kusmariya, A P Mishra

Affiliations

  1. Department of Chemistry, Dr. H. S. Gour Central University, Sagar, India, 470003. [email protected].
  2. Department of Chemistry, Dr. H. S. Gour Central University, Sagar, India, 470003. [email protected].

PMID: 26438445 DOI: 10.1007/s00894-015-2805-z

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 (1)H-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. Graphical abstract 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.

Keywords: Fluorescence; SEM and DFT; Schiff base complexes; Thermal studies; XRD

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