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Synthesis, crystal structure, photophysical properties, density functional theory calculations and molecular docking studies on Cd(II) complex of 4,4 '-dimethyl-2,2 '-dipyridyl
A Cd(II) complex containing 4,4'-dimethyl-2,2'-dipyridyl (dmbpy) and nitrate (NO3-) was synthesized, and its crystal structure was determined by single crystal X-ray diffraction method. A detailed investigation on the ...
Synthesis of a novel phenytoin derivative: Crystal structure, Hirshfeld surface analysis and DFT calculations
Hydantoin compounds are important heterocyclic scaffolds and a class of well-known bioactive molecules with a broad spectrum of pharmacological properties. Consequently, considerable efforts have been devoted to the design ...
A novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl)benzamide: Molecular structural describe, antioxidant activity with use X-ray diffractions and DFT calculations
In this work, the structure of a novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl) benzamide, was analyzed both experimentally and theoretically using three methods, X-ray single crystal diffraction technique, IR spectroscopy, ...
Direct and solvent-assisted thione-thiol tautomerism in 5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione: Experimental and molecular modeling study
The compound has been synthesized and characterized by IR, NMR and X-ray diffraction. Quantum chemical calculations at B3LYP/6-311++G(d,p) level were performed to study the molecular and spectroscopic properties, conformational ...
Experimental and DFT Studies on Poly[di-mu(3)-acesulfamato-O,O:O ';O ':O,O-di-mu-acesulfamato-O,O; N-di-mu-aqua-dicalcium(II)] Complex
The crystal structure of the title compound, C32H40Ca4N8O36S8, was determined at 296 K. The parameters that belong to this structure are a = 12.9812(9) a"<<, b = 7.0377(3) a"<<, c = 16.3973(12) a"<<, beta = 109.175(5)(o) ...