Spin Density Distribution in a Nitroxide Biradical Containing 13C-Enriched Acetylene Groups in the Bridge: DFT Calculations and EPR Investigation

Kokorin, Alex and Zaripov, R. B. and Gromov, O. I. and Sukhanov, A. A. and Kálai, Tamás and Lamperth, Éva and Hideg, Kálmán (2016) Spin Density Distribution in a Nitroxide Biradical Containing 13C-Enriched Acetylene Groups in the Bridge: DFT Calculations and EPR Investigation. Applied Magnetic Resonance, 47. pp. 1057-1067. ISSN 0937-9347, ESSN: 1613-7507

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Abstract

Abstract A specially synthesized nitroxide biradical R6-13C:C-p-C6H4–C:13CR6,B3, where R6 = 1-oxyl-2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridine nitroxide, has been studied by electron paramagnetic resonance spectroscopy, and electron-nuclear double resonance (ENDOR). Spin density distribution and hyperfine splitting (hfs) constant on 13C atoms calculations for biradical B3 were carried out using B3LYP and PBE0 functionals and several different basis sets including N07 family and were compared with the experimental value of the hfs constant on 13C atoms, measured from ENDOR spectra of B3. The mechanism of the intramolecular electron spin exchange in B3 biradical is discussed.

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