Spin Density Distribution in a Nitroxide Biradical Containing 13C-Enriched Acetylene Groups in the Bridge

DFT Calculations and EPR Investigation

A. I. Kokorin, R. B. Zaripov, O. I. Gromov, A. A. Sukhanov, T. Kalai, Lamperth, K. Hideg

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

A specially synthesized nitroxide biradical R6-13C≡C-p-C6H4–C≡13C-R6, 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.

Original languageEnglish
Pages (from-to)1-11
Number of pages11
JournalApplied Magnetic Resonance
DOIs
Publication statusAccepted/In press - Jul 11 2016

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acetylene
density distribution
spin exchange
functionals
electron spin
atoms
electron paramagnetic resonance
electrons
spectroscopy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Spin Density Distribution in a Nitroxide Biradical Containing 13C-Enriched Acetylene Groups in the Bridge : DFT Calculations and EPR Investigation. / Kokorin, A. I.; Zaripov, R. B.; Gromov, O. I.; Sukhanov, A. A.; Kalai, T.; Lamperth, ; Hideg, K.

In: Applied Magnetic Resonance, 11.07.2016, p. 1-11.

Research output: Contribution to journalArticle

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