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Barone V, Cacelli I, Ferretti A, et al. Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals. J Chem Phys. 2008;128(17):174303doi: 10.1063/1.2912944.
Barone, V., Cacelli, I., Ferretti, A., & Girlanda, M. (2008). Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals. The Journal of chemical physics, 128(17), 174303. https://doi.org/10.1063/1.2912944
Barone, Vincenzo, et al. "Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals." The Journal of chemical physics vol. 128,17 (2008): 174303. doi: https://doi.org/10.1063/1.2912944
Barone V, Cacelli I, Ferretti A, Girlanda M. Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals. J Chem Phys. 2008 May 07;128(17):174303. doi: 10.1063/1.2912944. PMID: 18465918.
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J Chem Phys. 2008 May 07;128(17):174303. doi: 10.1063/1.2912944.

Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals.

The Journal of chemical physics

Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti, Michele Girlanda

Affiliations

  1. Istituto per i Processi Chimico-Fisici del CNR, Area della Ricerca, Via G. Moruzzi 1, I-56124 Pisa, Italy. [email protected]

PMID: 18465918 DOI: 10.1063/1.2912944

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.

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