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Ab Initio and Density Functional Calculations of Electronic g-Tensors for Organic Radicals

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EPR of Free Radicals in Solids I

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 24))

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Abstract

Recent development and validation of quantum chemical methods for the calculation of electronic g-tensors is reviewed. The emphasis is on ab initio and density functional methods, whereas semi-empirical methods are covered only briefly. Methodological differences and the relative performance of various approaches are discussed critically, in particular regarding the treatment of spin-orbit coupling and of electron correlation. First applications to biologically relevant radicals are reviewed. Examples range from phenoxyl radicals via semiquinone radical anions to more demanding amino acid radicals.

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Acknowledgments

I am very grateful for the important contributions by J. Vaara, O. L. Malkina, V. G. Malkin, and B. Schimmmelpfennig to our own entry into the field of g-tensor calculations, with further contributions due to S. Kacprzak, A. Arbouznikov, R. Reviakine, I. Ciofini, M. Munzarová, J. Asher, C. Remenyi, F. MacMillan, S. Schinzel, I. Malkin, P. Hrobárik, M. Repiský, S. Komorovský, V. Hrobáriková, C. Urban, T. Gress, and S. Schlund. Helpful comments on the 2003 version of the manuscript are due to I. Ciofini, J. Vaara, A. Arbuznikov, and V. G. Malkin. Funding over the years from Deutsche Forschungsgemeinschaft of our own research in this field is also gratefully acknowledged.

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  1. Institut für Chemie, Theoretische Chemie, Technische Universität Berlin, Sekr. C 7, Strasse des 17. Juni 135, D-10623, Berlin, Germany

    Martin Kaupp

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  1. The Emeritus Academy, Department of Physics, Chemistry and Bio, Linkoping University, Linkoping, SE-581 83, Sweden

    Anders Lund

  2. Graduate School of Engineering, Hiroshima University, 4-26-8 Takamigaoka, Takaya, Higashi-Hiroshima, 739-2115, Japan

    Masaru Shiotani

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Kaupp, M. (2013). Ab Initio and Density Functional Calculations of Electronic g-Tensors for Organic Radicals. In: Lund, A., Shiotani, M. (eds) EPR of Free Radicals in Solids I. Progress in Theoretical Chemistry and Physics, vol 24. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-4893-4_7

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