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 ORCID: https://orcid.org/0000-0002-5941-4879 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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Abstract

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:	14 May 2023 21:03
URI:	https://orca.cardiff.ac.uk/id/eprint/12968

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