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Investigation of Structural, Electronic and Biological Properties of Two Zn(II) Complexes with Pentaaza Macrocyclic Schiff-Base Ligand: A DFT Approach
(SPRINGER/PLENUM PUBLISHERS, 2017)
Two zinc(II) complexes, [(ZnLBr)-Br-1](+) (1), and [ZnL2](2+) (2), are optimized by using density functional theory at B3LYP method with mix basis sets which are LANL2DZ/6-31G(d,p) and LANL2TZ+/6-31++G(d,p) basis sets. L-1 ...
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 ...
New fluorescent azo-Schiff base Cu(II) and Zn(II) metal chelates; spectral, structural, electrochemical, photoluminescence and computational studies
(ELSEVIER SCIENCE BV, 2017)
A new Schiff base containing azo chromophore group obtained by condensation of 2-hydroxy-4-[(E)phenyldiazenyl]benzaldehyde with 3,4-dimethylaniline (HL) are used for the syntheses of new copper(II) and zinc(II) chelates, ...
Investigations of structural, spectral, electronic and biological properties of N-heterocyclic carbene Ag(I) and Pd(II) complexes
(ELSEVIER SCIENCE BV, 2019)
Computational analyses of two Ag(I) and two Pd(II) complexes were done. Benchmark analyses were performed to obtain the most appropriate calculation level for studied complexes. HF, B3LYP and M062 x method were selected ...
Synthesis, spectral analysis and quantum chemical studies on molecular geometry, chemical reactivity of 7-chloro-9-(2 '-chlo rophenyl)-2,3-dihydroacridin-4(1H)-one and 7-chloro-9-(2 '-fluo rophenyl)-2,3-dihydroacridin-4(1H)-one
(ELSEVIER SCIENCE BV, 2017)
7-Chloro-9-(2'-chlorophenyl)-2,3-dihydroacridin-4(1H)-one (3a) and 7-chloro-9-(2'-fluorophenyl)-2,3dihydroacridin-4-(1H)-one (3b) were synthesized from 2-amino-2',5-dichlorobenzophenone (1a) and 2-amino-5-chloro-2'-fluor ...