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DFT and TD-DFT studies on copper(II) complexes with tripodal tetramine ligands
(NATL INST SCIENCE COMMUNICATION-NISCAIR, 2013)
Copper(II) complexes, containing aliphatic tripodal tetramine ligand, [Cu(trpn)(NH3)](2+) (1), [Cu(tren)(NH3)](2+) (2), [Cu(332)(NH3)](2+) (3) and [Cu(322)(NH3)](2+) (4) are optimized at B3LYP/ LANL2DZ and B3LYP/GEN levels ...
Quantum chemical studies on the some inorganic corrosion inhibitors
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)
Some quantum chemical parameters were calculated by using Hartree-Fock (HF) approximation, Density Functional Theory (DFT/B3LYP) and Moller Plesset perturbation theory (MP3) methods at LANL2DZ, LANL2MB and SOD levels in ...