Abstract: DFT implemented in ADF.2012.01 was applied to study the structures of three macrocyclic paramagnetic hexa coordinate complexes: [L3M]2+ {M=V(II), Ni(II)}, and [L3Cr]3+ (L=2,2-bipyridine) by four spectral techniques. After their pre-optimization, the software was run by using Single Point, LDA, 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, At...............
Keywords: Chemical Shift, Total NMR Shielding Tensor, Nuclear Quadrupole Coupling Constant, Effective Spin Hamiltonian, Asymmetric Coefficient
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