Crystal interaction, XRD powder, and Hirshfeld surface analysis of S-benzyl-β-N-(1-(4-chlorophenyl) ethylidene) dithiocarbazate Schiff base (original) (raw)
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Journal of Molecular Structure
The work here focusing on the synthesize of a novel (E)-N'-(thiophen-2-ylmethylene)-isonicotinohydrazide as polydentate ON -S-tridentate Schiff base ligand derived from isonicotinohydrazide and their complexation with CuCl 2 center. The structure of ON -S-ligand was determined by XRD-crystal diffraction and characterized by IR, UVeVis., CHN-EA, EDX, 1 H and 13 C-NMR spectroscopy. The DFT/NMR, IR, UVeVis and optimized structure parameters of the free ligand were matched with their corresponding exp. spectral. The XRD-packing intermolecular has been correlated with the computed Hirshfeld surface analysis (HSA) and MEP-calculation. The Mulliken population and NPA charge analysis, HOMO/LUMO, DOS and global reactivity descriptor quantum parameters (GRD) of the (E)-N'-(thiophen-2-ylmethylene)isonicotinohydrazide ligand were also computed under B3LYP/6-311G(d) theory. The coordination of the ligand to Cu(II) centered were monitored by EDX, FT-IR and UVeVisible analysis. The thermal stability of free ligand and its Cu(II)-complex were evaluated by TG-analysis.
Crystals
Four different new Schiff basses tethered indolyl-triazole-3-thione hybrid were designed and synthesized. X-ray single crystal structure, tautomerism, DFT, NBO and Hirshfeld analysis were explored. X-ray crystallographic investigations with the aid of Hirshfeld calculations were used to analyze the molecular packing of the studied systems. The H···H, H···C, S···H, Br···C, O···H, C···C and N···H interactions are the most important in the molecular packing of 3. In case of 4, the S···H, N···H, S···C and C···C contacts are the most significant. The results obtained from the DFT calculations indicated that the thione tautomer is energetically lower than the thiol one by 13.9545 and 13.7464 kcal/mol for 3 and 4, respectively. Hence, the thione tautomer is the most stable one which agree with the reported X-ray structure. In addition, DFT calculations were used to compute the electronic properties while natural bond orbital calculations were used to predict the stabilization energies due ...
Polyhedron, 2003
New mono- and bis-chelated zinc(II) and cadmium(II) complexes of formula, [M(dpksbz)NCS] (dpksbz=anionic form of the di-2-pyridylketone Schiff base of S-benzyldithiocarbazate) and [M(dpksbz)2] (M=ZnII, CdII) have been prepared and characterized. The structure of the bis-ligand complex, [Zn(dpksbz)2] has been determined by X-ray diffraction. The complex has a distorted octahedral geometry in which the ligands are coordinated to the zinc(II) ion as uninegatively charged tridentate chelates via the thiolate sulfur atoms, the azomethine nitrogen atoms and the pyridine nitrogen atoms. The distortion from a regular octahedral geometry is attributed to the restricted bite angles of the Schiff base ligands. X-ray structural analysis shows that the [Cd(dpksbz)NCS]2 complex is a centrosymmetric dimer in which each of the cadmium(II) ions adopts a five-coordinate, approximately square-pyramidal configuration with the Schiff base acting as a tetradentate chelating agent coordinating a cadmium(II) ion via one of the pyridine nitrogen atoms, the azomethine nitrogen atom and the thiolate sulfur atom; the second pyridine nitrogen atom is coordinated to the other cadmium(II) ion of the dimer. The fifth coordination position around each cadmium(II) is occupied by an N-bonded thiocyanate ligand.The complexes [M(dpksbz)NCS]2 and [M(dpksbz)2] (M=ZnII and CdII) have been prepared and characterized. X-ray crystallographic structural analysis shows that the [Zn(dpksbz)2] complex is monomeric and octahedral but the [Cd(dpksbz)NCS]2 complex is a dimer in which each of the cadmium(II) ions adopts a five-coordinate geometry.
Polyhedron, 2014
The Preparation of 9-Methyl-3-thiophen-2-yl-thieno [3, 2-e] [1, 2, 4] triazolo [4, 3-c] pyrimidine-8-carboxylic acid ethyl ester is described. Elemental analysis, IR spectrum, 1 H NMR, 13 C NMR and X-ray crystal structure analyses were carried out to determine the composition and molecular structure of the title compound. There are two independent molecules in the asymmetric unit exhibiting intermolecular C-H…N, C-H…O interactions with additional π-π interaction that further helps in stabilizing the supramolecular structure. The results showed that the proposed method for synthesis is simple, precise and accurate which was further confirmed by crystal structure analysis.
Arabian Journal of Chemistry, 2017
A nitrogen-sulfur Schiff base HL (1) derived from S-hexyldithiocarbazate and 4methylbenzaldehyde has been reacted with different divalent metal ions in 2:1 molar ratio, producing neutral complexes (2-7) of general formula M II L 2 (where M = Ni, Cu, Zn, Cd, Pd and Pb). All compounds were characterized using established physico-chemical and spectroscopic methods. The single crystal structures of Cu II and Zn II complexes are compared and discussed with those of Ni II and Pd II already reported by us, underlining the geometrical variations occurring in the HL ligand upon coordination. The metal complexes, as revealed by the X-ray diffraction analyses, show a square planar or tetrahedral coordination geometry, and in the former case either a cisoid or transoid configuration of chelating ligands. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations have been performed on the isolated cis/trans
Inorganica Chimica Acta, 2018
Three dithiocarbazate complexes, CdL 2 (1), Cu 2 L 2 (OAc) 2 (2) and [CuLCl] n (3), are synthesized using S-allyl-3-[(2-pyridyl-methylene)]dithiocarbazate (HL) as tridentate ligand. All compounds are characterized by elemental analysis, molar conductance, FT-IR and UV-Vis spectroscopy, mass spectrometry and single crystal X-ray diffraction. In all the complexes, the ligand (L¯) coordinates to the metal centers through the pyridine nitrogen, the azomethine nitrogen and the thiolate sulfur atoms. In compound 1, two ligand units encompass the cadmium(II) ion in bischelate distorted octahedral fashion. In the copper binuclear compound (2), each metal atom is coordinated to one L¯ ligand unit and the two copper atoms are held by two bridging acetate ligands. In the coordination polymer 3, copper has a distorted square pyramidal geometry in which L¯ holds three coordination positions and two chloride ligands complete the fivecoordinated arrangement, so that each chlorine atom links two adjacent Cu centers. Molecular geometries, vibrational frequencies and optimized structure energies are compared using the density functional method (B3LYP) with 6-311++G(d,p) basis set. Electronic absorption spectra of compounds are predicted with TD-DFT studies and compared with experimental ones. Natural bond orbital analysis (NBO) is performed for HOMO-LUMO, charge delocalization, intramolecular hydrogen bonding and orbital contributions.
Journal of Advanced Chemical Sciences, 2016
Tetradentate Schiff base (H 4 L) on account of its beauteousness and endearing popularity and versatility towards wide range of complex formations, many inquisitive chemists got interested to their complex formation after inclusion of suitable bridging or linking agents like SCN -1 /N 3 -1 . In the present research work, H4L novel Schiff base has been obtained by the 1:2 molar condensation of triethylenetetramine with 5-chloro-2-hydroxyacetophenone. Using the reference ligand two Zn(II) azide & thiocyanate bridging complexes were synthesized and characterized by common elemental analysis, IR and 1H NMR spectral data. Respective ligand and two Zn(II) complexes were further identified with the aid of UV spectral transition bands. The results confirmed that in both complexes Zn(II) bonded to the ligand through imine or amine nitrogen along with azide bridging or N-bonded thiocyanate as linker.
Metal Complexes of Schiff Bases: Preparation, Characterization, and Biological Activity
Metal complexes of Schiff bases derived from 2-furancarboxaldehyde and o-phenylenediamine (L 1 ), and 2-thiophenecarboxaldehyde and 2-aminothiophenol (HL 2 ) are reported and characterized based on elemental analyses, IR 1 H NMR, solid reflectance, magnetic moment, molar conductance, and thermal analysis (TGA). The ligand dissociation, as well as the metal-ligand stability constants were calculated, pH-metrically, at 25 • C and ionic strength μ = 0.1 (1 M NaCl). The complexes are found to have the formulae [M(L 1 )(H2O)2](Cl)n·yH2O (where M = Fe(III), Ni(II), Cu(II); n = 2-3, y = 2-4); [M(L 1 )](X)2·yH2O (where M = Co(II), Zn(II), UO2(II), X = Cl, AcO or NO3, y = 1-3); [M(L 2 )2]·yH2O
Theoretical investigations of synthesized Schiff base ligand derived from S-alkyldithiocarbazate
2014
Department of Applied Chemistry, Babasaheb Bhimrao Ambedkar University, Lucknow-226 025, Uttar Pradesh, India E-mail : pandeygajanan@rediffmail.com Department of Chemistry, I.P.S. College of Technology and Management, Gwalior-474 001, Madhya Pradesh, India Indira Gandhi Academy of Environmental Education, Research and Ecoplanning, Jiwaji University, Gwalior-474 011, Madhya Pradesh, India E-mail : drsharmahk@yahoo.com Manuscript received online 26 March 2014, accepted 03 June 2014 4-Hydroxy-3-methoxy Schiff base derived from S-methyldithiocarbazate was prepared adopting a novel method by condensation of S-methyldithiocarbazate and 4-hydroxy-3-methoxy benzaldehyde in ethanolic medium and characterized by various physico-chemical and spectral techniques such as elemental analysis, <strong>IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, UV-V</strong>is spectra and gas chromatography for structure determination. Fundamental vibrational frequencies, computed...