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<p style="text-align: justify;">Computational structure characterization, nonlinear optical properties and antitumor activities of Nickel(II) complexes containing alkoxy-derived dicyandiamide ligands</p>

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Title Statement <p style="text-align: justify;">Computational structure characterization, nonlinear optical properties and antitumor activities of Nickel(II) complexes containing alkoxy-derived dicyandiamide ligands</p>
 
Added Entry - Uncontrolled Name KARAKAŞ, DURAN ; Sivas Cumhuriyet University
Sayın, Tuba Alagöz; Sivas Cumhuriyet University, Science Faculty, Chemistry Department, 58140 Sivas, Turkey
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Uncontrolled Index Term inorganic chemistry,spectroscopy, theoretical and quantum chemistry
Dicyandiamide, Ni(II) complexes, Computational structure characterization, NLO properties, Antitumor activity
 
Summary, etc. <p style="text-align: justify;">[Ni(dcda-O-Me)<sub>2</sub>]<sup>2+</sup> <strong>(1)</strong>, [Ni(dcda-O-Et)<sub>2</sub>]<sup>2+</sup> <strong>(2)</strong>, [Ni(dcda-O-nPr)<sub>2</sub>]<sup>2+</sup> <strong>(3)</strong>,<strong> </strong>and [Ni(dcda-O-nBu)<sub>2</sub>]<sup>2+</sup> <strong>(4)</strong> complexes (dcda-O-R is dicyandiamide ligands with alkoxy-derived) have been optimized in the gas phase at B3LYP/LANL2DZ/6-31+G(d,p) level. Computational structure characterization has been performed from the structural parameters, IR spectra, <sup>1</sup>H-NMR, <sup>13</sup>C-NMR chemical shift values. It has been found that the central metal atom geometry in the complexes is a distorted square plane. Some electronic structure descriptors of the complexes are calculated in the gas phase and nonlinear optical properties are predicted. Complex <strong>1</strong> is found as the most suitable compound to produce optical material. The complexes are optimized at the same level in the aqueous phase to determine antitumor activity. Some electronic structure descriptors are calculated and molecular docking calculations are made against the 3WZE protein. According to the calculated electronic structure descriptors and molecular docking results, it is found that the complex <strong>3</strong> has the highest antitumor activity against the selected target protein.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2021-01-18 15:11:33
 
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http://op.niscair.res.in/index.php/IJCA/article/view/36947
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 60, ##issue.no## 1 (2021): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/36947/465514571
http://op.niscair.res.in/index.php/IJCA/article/download/36947/465514575
 
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