caa a22 4500 605513643 CHVBK 20210128100701.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00894-015-2805-z doi (NATIONALLICENCE)springer-10.1007/s00894-015-2805-z 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 [Elektronische Daten] [Brajendra Kusmariya, A. Mishra] 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. 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. Springer-Verlag Berlin Heidelberg, 2015 Fluorescence nationallicence Schiff base complexes nationallicence SEM and DFT nationallicence Thermal studies nationallicence XRD nationallicence Kusmariya Brajendra Department of Chemistry, Dr. H. S. Gour Central University, 470003, Sagar, India aut Mishra A. Department of Chemistry, Dr. H. S. Gour Central University, 470003, Sagar, India aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-14 1610-2940 21:11<1 2015 21 894 https://doi.org/10.1007/s00894-015-2805-z text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2805-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kusmariya Brajendra Department of Chemistry, Dr. H. S. Gour Central University, 470003, Sagar, India aut NATIONALLICENCE 700 1- Mishra A. Department of Chemistry, Dr. H. S. Gour Central University, 470003, Sagar, India aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-14 1610-2940 21:11<1 2015 21 894