Ferro- and anti-ferromagnetically coupled tetracopper(II) 2 × 2 homoleptic rectangular grids supported by both μ-O and μ-(N-N) bridges derived from a new pyrazole based polydentate Schiff base ligand–magneto-structural correlations and DFT calculation

2009 ◽  
pp. 8215 ◽  
Author(s):  
Somnath Roy ◽  
Tarak Nath Mandal ◽  
Anil Kumar Barik ◽  
Samik Gupta ◽  
Mohamed Salah El Fallah ◽  
...  
Keyword(s):  
Schiff Base ◽  
Schiff Base Ligand ◽  
Dft Calculation ◽  
Rectangular Grids

scholarly journals New Platinum(II) Complex Containing Asymmetric Tetra Dentate Schiff Base Ligand Synthesis, Characterization and DFT Calculation

2012 ◽  
Vol 9 (4) ◽  
pp. 2114-2118 ◽  
Author(s):  
Alireza Akbari ◽  
Iran Sheikhshoaie ◽  
Lotfali Saghatforoush ◽  
S. Yousof Ebrahimipour ◽  
Zohreh Amiri
Keyword(s):  
Schiff Base ◽  
Schiff Base Ligand ◽  
Dft Calculation ◽  
Structural Parameters ◽  
Platinum Complex ◽  
Molar Conductivity ◽  
Cationic Complex ◽  
Square Planar ◽  
Optimized Geometries ◽  
Good Agreement

The tetra dentate neutral (E)-4-nitro-2-((2-(2-(pyridin-2-yl) ethylthio) ethylimino) methyl) phenol, (pytaO2NSalH), Schiff-base ligand was synthesized using 1-(2-pyridyl)-3-thia-s-aminopentane (pyta) and 5-NO2salicylaldehyde. Then the related square planar Pt (II) cationic complex, [Pt (NSNO)] Cl, was synthesized using PtCl2(SMe2)2as precursor complex. The nature of the pytaO2NSalH and its platinum complex were determined by the elemental analysis, molar conductivity and spectrochemical (IR, UV–vis,1HNMR) techniques. In addition, the fully optimized geometries and vibration frequencies of them together were calculated using the ADF 2009.01 package. Structural parameters are in good agreement with the experimental data. The calculated and experimental results confirmed the suggested structures for the ligand and complex.

scholarly journals Synthesis, X-ray structure and DFT calculation of oxido-vanadium(V) complex with a tridentate Schiff base ligand

2013 ◽  
Vol 41 (4) ◽  
pp. 1881-1891 ◽  
Author(s):  
Iran Sheikhshoaie ◽  
S. Yousef Ebrahimipour ◽  
Aurelien Crochet ◽  
Katharina M. Fromm
Keyword(s):  
Schiff Base ◽  
Schiff Base Ligand ◽  
Dft Calculation ◽  
X Ray ◽  
Tridentate Schiff Base

scholarly journals Synthesis, characterization, DFT calculation, biological and molecular docking of Cu(II) complex of pyrimidine derived Schiff base ligand

2021 ◽  
Vol 25 (4) ◽  
pp. 101225
Author(s):  
Sahul Hameed Sukkur Saleem ◽  
Murugesan Sankarganesh ◽  
Jeyaraj Dhaveethu Raja ◽  
Paul Raj Adwin Jose ◽  
Arumugam Sakthivel ◽  
...  
Keyword(s):  
Schiff Base ◽  
Molecular Docking ◽  
Schiff Base Ligand ◽  
Dft Calculation

Copper(ii) induced oxidative modification and complexation of a schiff base ligand: synthesis, crystal structure, catalytic oxidation of aromatic hydrocarbons and DFT calculation

RSC Advances ◽  
2014 ◽  
Vol 4 (65) ◽  
pp. 34248-34256 ◽  
Author(s):  
Surajit Biswas ◽  
Arpan Dutta ◽  
Malay Dolai ◽  
Mainak Debnath ◽  
Atish Dipankar Jana ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Schiff Base ◽  
Catalytic Oxidation ◽  
Schiff Base Ligand ◽  
Aromatic Hydrocarbons ◽  
Dft Calculation ◽  
Oxidative Modification ◽  
Oh Groups ◽  
Planar Complex ◽  
Square Planar

A mononuclear square planar complex [CuII(L2f)], formed from a Schiff baseH2Laand Cu2+with the concomitant oxidation of two –CH2OH groups to aldehyde, displayed catalytic oxidation of aromatic hydrocarbons.

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