Configuration interaction calculations have been applied to the study of the magnetic coupling in a series of bisnitronyl nitroxide diradicals. Molecular orbitals obtained with different localization schemes have been considered in the generation of the configuration interaction space, with the aim of investigating the role played by the various fragments in the magnetic interaction. Polyene spacers are found significant, while fragments outside the magnetic-bridge-magnetic moiety can be neglected.
Toward an effective yet reliable many-body computation of magnetic coupling in bisnitronyl nitroxide biradicals
CACELLI, IVO;
2008-01-01
Abstract
Configuration interaction calculations have been applied to the study of the magnetic coupling in a series of bisnitronyl nitroxide diradicals. Molecular orbitals obtained with different localization schemes have been considered in the generation of the configuration interaction space, with the aim of investigating the role played by the various fragments in the magnetic interaction. Polyene spacers are found significant, while fragments outside the magnetic-bridge-magnetic moiety can be neglected.File in questo prodotto:
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