Abstract: Density Functional Theory (DFT) implemented in ADF 2012.01 was used to study the structures of three macro-cyclic paramagnetic hexa coordinated complexes: [L3M]2+ {M=V(II), Ni(II)}, and [L3Cr]3+ where L=1,10-phenanthroline having symmetry point group D3 to calculate their spectrochemical parameters. The software was run by using Single Point, Default, Relativity, Spin Orbit, ZORA, Unrestricted, None, Collinear, Nosym using TZP or TZ2P Basis sets in ESR/EPR/EFG/ZFS Program to obtain ESR, parameters: g11, g22, g33, giso, a11, a22, a33, Aten after the pre- optimization of the complexes.............
Keywords: Chemical Shift, Total NMR Shielding Tensor, Nuclear Quadrupole Coupling Constant, Effective Spin Hamiltonian, Asymmetric Coefficient
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