2018
DOI: 10.1002/aoc.4347
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Azo dye with nitrogen donor sets of atoms and its metal complexes: Synthesis, characterization, DFT, biological, anticancer and Molecular docking studies

Abstract: An azo derivative was synthesized by coupling diazotized 2,6-diaminopyridine with p-dimethyl amino benzaldehyde and this new ligand formed a series of metal complexes with Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) salts. These complexes were characterized on the basis of elemental analyses, molar conductance, infrared spectroscopy, UV-Vis, 1 H NMR, mass spectrometry, electronic spectra, magnetic susceptibility and ESR spectral studies, conductivity measurements, thermogravimetric anal… Show more

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Cited by 26 publications
(17 citation statements)
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“…It is well known that the vibrational frequencies computed using quantum chemical methods such as DFT levels contain systematic errors. The scaling factor of 0.96 for the LanL2DZ level was used to correct the effects of anharmonicity and neglected part of electron correlation . The theoretical and the experimental spectra are shown in Figure .…”
Section: Resultssupporting
confidence: 73%
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“…It is well known that the vibrational frequencies computed using quantum chemical methods such as DFT levels contain systematic errors. The scaling factor of 0.96 for the LanL2DZ level was used to correct the effects of anharmonicity and neglected part of electron correlation . The theoretical and the experimental spectra are shown in Figure .…”
Section: Resultssupporting
confidence: 73%
“…The elemental analyses data of the binary iron complex were as follows: calculated (%): C, 47.92; H, 3.63; N, 10.17; Fe, 10.17; found (%): C, 47.53; H, 3.52; N, 10.06; Fe, 10.12. These data suggested that the composition was of 1:1 Fe(III):Sud III stoichiometry and agreed with the proposed formula of [MHL] type …”
Section: Resultsmentioning
confidence: 99%
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“…Lengths. e calculation of atomic charges played a significant role in the application of quantum mechanical calculations [42,43]. e estimated atomic charge was determined by Mulliken population analysis with optimized geometry and the data Tables 2 and 3 and is shown in Figure 4.…”
Section: E Atomic Charges Bond Angles and Bondmentioning
confidence: 99%