Hyperfine coupling constants of the azafullerenes C19N, C59N, C69N, and C75N

The Journal of Physical Chemistry. a
Joshua Schrier, K Birgitta Whaley

Abstract

The isomers of the nitrogen-substituted fullerenes (azafullerenes) C19N, C59N, C69N, and C75N are examined using all-electron Gaussian atomic orbital basis density functional theory, to determine the doublet radical geometries and hyperfine coupling constants. We find that the inaccuracy of previously calculated hyperfine coupling constants of C59N resulted from a poor treatment of the geometry optimization. We find that UB3LYP minimization of the radical geometry in the 6-31G basis, followed by single-point evaluation of the hyperfine constants in which an expanded basis is used on the atomic sites of interest, forms an efficient compromise between computational cost and accuracy with respect to experimental hyperfine constants. Using this approach, we assign the hyperfine signals observed in experiments on the C69N radical by calculating the hyperfine coupling constants for all five of the isomers and examine the electron spin density distribution. Finally, we present predicted hyperfine coupling constants for the isomers of C19N and C75N for use in the interpretation of future experiments.

References

May 7, 2003·Physical Review Letters·M MehringW Scherer
Jul 23, 2004·The Journal of Chemical Physics·Yun Hang Hu, Eli Ruckenstein
Mar 24, 2005·Physical Review Letters·A RockenbauerA Jánossy
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Citations

Apr 7, 2017·The Journal of Organic Chemistry·Yoshifumi HashikawaYasujiro Murata
May 17, 2007·The Journal of Organic Chemistry·Mark Mascal
Feb 6, 2017·The Journal of Physical Chemistry. a· Vinit, C N Ramachandran
Jul 10, 2007·The Journal of Physical Chemistry. a·Marcos C EstevesCarlos E Bielschowsky

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