. "RIV/00216224:14310/01:00058716" . "9"^^ . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . . "50" . . . . "A density functional study of EPR parameters for vanadyl complexes containing schiff base ligands"@en . "1089-5647" . . . "RIV/00216224:14310/01:00058716!RIV13-MSM-14310___" . . "2"^^ . . "J. Phys. Chem. B" . . "1"^^ . "Kaupp, Martin" . . . "672108" . . . "105" . . . . "A density functional study of EPR parameters for vanadyl complexes containing schiff base ligands" . "Munzarov\u00E1, Mark\u00E9ta" . "A density functional study of EPR parameters for vanadyl complexes containing schiff base ligands" . "Deviations of the coordination arrangement of vanadyl complexes from a regular square pyramid are thought to influence, among other things, their biological function. Such structural distortions have been found to be reflected characteristic ally in EPR spectra (Cornman et al. Inorg. Chem. 1997, 366, 6401), In this work, density functional calculations of electronic tensors and metal hyperfine Ccoupling tensors,, have been carried out for a series of four of these vanadyl complexes with structure,, ranging from nearly trigonal bipyramidal (TBP-5) to nearly square pyramidal (SQP-5). The EPR spectroscopic parameters have been rationalized in terms of electronic and geometrical structures. Using all relevant perturbation operators together with local or gradient-corrected density functionals, Deltag-tensor components are underestimated systematically by ca. 40%."@en . "P(LN00A016)" . . . . "A density functional study of EPR parameters for vanadyl complexes containing schiff base ligands"@en . "ELECTRON-PARAMAGNETIC-RESONANCE; TRANSITION-METAL COMPLEXES; G-TENSORS; CHEMICAL-SHIFTS; HARTREE-FOCK; PULSED ENDOR; ENERGY; PSEUDOPOTENTIALS; EXCHANGE; ELEMENTS"@en . "14310" . "[283EFE672526]" . "Deviations of the coordination arrangement of vanadyl complexes from a regular square pyramid are thought to influence, among other things, their biological function. Such structural distortions have been found to be reflected characteristic ally in EPR spectra (Cornman et al. Inorg. Chem. 1997, 366, 6401), In this work, density functional calculations of electronic tensors and metal hyperfine Ccoupling tensors,, have been carried out for a series of four of these vanadyl complexes with structure,, ranging from nearly trigonal bipyramidal (TBP-5) to nearly square pyramidal (SQP-5). The EPR spectroscopic parameters have been rationalized in terms of electronic and geometrical structures. Using all relevant perturbation operators together with local or gradient-corrected density functionals, Deltag-tensor components are underestimated systematically by ca. 40%." . .