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Spin density studies on p-O2NC6F4CNSSN: A heavy p-block organic ferromagnet

Luzon, J., Campo, J., Palacio, F., McIntyre, G. J., Rawson, J. M., Less, R. J., Pask, C. M., Alberola, A., Farley, R. D., Murphy, Damien Martin and Goeta, A. E. 2010. Spin density studies on p-O2NC6F4CNSSN: A heavy p-block organic ferromagnet. Physical Review B: Condensed Matter and Materials Physics 81 (14) , 144429. 10.1103/PhysRevB.81.144429

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A complete picture of the spin density distribution in the organic radical p-O2NC6F4CNSSN has been obtained by a combination of polarized neutron diffraction, electron paramagnetic resonance (EPR), and electron-nuclear double resonance (ENDOR) spectroscopies, and ab initio density-functional theory (DFT) calculations. Polarized neutron diffraction revealed that the spin distribution is predominantly localized on the N and S atoms (+0.25μB and +0.28μB, respectively) of the heterocyclic ring with a small negative spin density on the heterocyclic C atom (−0.06μB). These spin populations are in excellent agreement with both ab initio DFT calculations (spin populations on the C, N, and S sites of −0.07, 0.22 and 0.31, respectively) and cw-EPR studies which estimated the spin population on the N site as 0.24. The DFT calculated spin density revealed less than 1% spin delocalization onto the perfluoroaryl ring, several orders of magnitude lower than the density on the heterocyclic ring. cw-ENDOR studies at both X-band (9 GHz) and Q-band (34 GHz) frequencies probed the spin populations on the two chemically distinct F atoms. These spin populations on the F atoms ortho and meta to the dithiadiazolyl ring are of magnitude 10−3 and 10−4, respectively.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Additional Information: 12 pp.
Publisher: American Physical Society
ISSN: 1098-0121
Last Modified: 04 Jun 2017 02:52

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