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Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m-xylene
(ELSEVIER SCIENCE BV, 2018)
The optimized molecular geometry, vibrational assessments, natural bond orbital (NBO) analyses for Tetra chloro p-xylene (TCPX) and Tetra chloro m-xylene (TCMX) were performed by B3LYP/6-311++G (d,p) functional. The ...
Investigation of anticancer properties of caffeinated complexes via computational chemistry methods
(PERGAMON-ELSEVIER SCIENCE LTD, 2018)
Computational investigations were performed for 1,3,7-trimethylpurine-2,6-dione, 3,7-dimethylpurine-2,6-dione, their Ru(II) and Os(III) complexes. B3LYP/6-311 ++G(d,p)(LANL2DZ) level was used in numerical calculations. ...
Quantum chemical investigation of levofloxacin-boron complexes: A computational approach
(ELSEVIER SCIENCE BV, 2018)
Quantum chemical calculations are performed over some boron complexes with levofloxacin. Boron complex with fluorine atoms are optimized at three different methods (HF, B3LYP and M062X) with 6-31 + G(d) basis set. The best ...
Structural, spectroscopic and activity calculations on methanesulfonylhydrazone derivative chromium pentacarbonyl complexes
(Turkish Chemical Society, 2018)
The thiophene-2-carboxyaldehyde methanesulfonylhydrazone (msh1), 2-acetylthiophene methanesulfonylhydrazone (msh2) and 2-acetyl-5-methylthiophene methanesulfonylhydrazone (msh3) ligands, a heteroatomic methanesulfonylhydrazone ...