Between two radical centers bridged by a nonmagnetic titanium(IV) ion, is the ferromagnetic coupling determined by direct exchange or a superexchange mechanism? The title techniques (polarized neutron scattering, DFT calculations) clearly point to a superexchange mechanism involving the metal center. The picture shows the calculated spin density on each atom in the molecule.
Spin-Density Map of the Triplet Ground State of a Titanium(IV) Complex with Schiff-Base Diquinone Radical Ligands: An Investigation Using Polarized-Neutron Diffraction and Density-Functional Theory / Y. PONTILLON; A. BENCINI; A. CANESCHI; A. DEI; D. GATTESCHI; B. GILLON; C. SANGREGORIO; J. STRIDE; F. TOTTI. - In: ANGEWANDTE CHEMIE. - ISSN 0044-8249. - STAMPA. - 10:(2000), pp. 1786-1788. [10.1002/(SICI)1521-3773(20000515)39:10<1786::AID-ANIE1786>3.0.CO;2-I]
Spin-Density Map of the Triplet Ground State of a Titanium(IV) Complex with Schiff-Base Diquinone Radical Ligands: An Investigation Using Polarized-Neutron Diffraction and Density-Functional Theory
BENCINI, ALESSANDRO;CANESCHI, ANDREA;DEI, ANDREA;GATTESCHI, DANTE;SANGREGORIO, CLAUDIO;TOTTI, FEDERICO
2000
Abstract
Between two radical centers bridged by a nonmagnetic titanium(IV) ion, is the ferromagnetic coupling determined by direct exchange or a superexchange mechanism? The title techniques (polarized neutron scattering, DFT calculations) clearly point to a superexchange mechanism involving the metal center. The picture shows the calculated spin density on each atom in the molecule.
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