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Abstract The anti-configuration of a 3,5-bis(2-pyridyl)dipyrazolate-bridged binuclear Cu(II) complex (anti-Cu2(bpypz)2(DCNE)2) and its magnetostructural correlations were studied at the B1LYP/def2-TZVPP level of theory. The calculated magnetic coupling constant was consistent with… Click to show full abstract
Abstract The anti-configuration of a 3,5-bis(2-pyridyl)dipyrazolate-bridged binuclear Cu(II) complex (anti-Cu2(bpypz)2(DCNE)2) and its magnetostructural correlations were studied at the B1LYP/def2-TZVPP level of theory. The calculated magnetic coupling constant was consistent with the experimental value. Molecular magnetic orbital and spin population analyses demonstrated that the spin delocalization mechanism is operational at the paramagnetic Cu(II) centers. The introduction of auxiliary ligands to this complex increased the value of the square of the overlap integral between the non-orthogonal magnetic orbitals of the complex and the paramagnetic Cu(II) centers. The magnetic coupling constant decreased with increasing antiferromagnetic contribution.
Journal Title: Chemical Physics Letters
Year Published: 2021
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