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Role of zero-point vibrational corrections to carbon hyperfine coupling constants in organic pi radicals
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. (Swedish E-Science Research Center (SeRC))ORCID iD: 0000-0003-2729-0290
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 138, no 5, 054310- p.Article in journal (Refereed) Published
Abstract [en]

By analyzing a set of organic pi radicals, we demonstrate that zero-point vibrational corrections give significant contributions to carbon hyperfine coupling constants, in one case even inducing a sign reversal for the coupling constant. We discuss the implications of these findings for the computational analysis of electron paramagnetic spectra based on hyperfine coupling constants evaluated at the equilibrium geometry of radicals. In particular, we note that a dynamical description that involves the nuclear motion is in many cases necessary in order to achieve a semi-quantitatively predictive theory for carbon hyperfine coupling constants. In addition, we discuss the implications of the strong dependence of the carbon hyperfine coupling constants on the zero-point vibrational corrections for the selection of exchange-correlation functionals in density functional theory studies of these constants.

Place, publisher, year, edition, pages
2013. Vol. 138, no 5, 054310- p.
Keyword [en]
Density-Functional Theory, Electron-Spin-Resonance, Restricted-Unrestricted Approach, Ribonucleotide Reductase, Paramagnetic-Resonance, Polyatomic-Molecules, Tryptophan Radicals, Magnetic-Properties, Anion-Radicals, Esr Spectra
National Category
Physical Sciences Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-119458DOI: 10.1063/1.4789769ISI: 000314746400033Scopus ID: 2-s2.0-84873632692OAI: oai:DiVA.org:kth-119458DiVA: diva2:611691
Funder
Swedish e‐Science Research Center
Note

QC 20130318

Available from: 2013-03-18 Created: 2013-03-14 Last updated: 2017-12-06Bibliographically approved

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Ågren, Hans

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