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AB Initio and Density Functional Calculations of Electronic G-Tensors for Organic Radicals

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Book cover EPR of Free Radicals in Solids

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 10))

Abstract

Recent development and validation of quantum chemical methods for the calculation of electronic g-tensors is reviewed. The emphasis is on ah 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 nitroxide spin labels.

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  1. Institut für Anorganische Chemie, Universität Würzburg, Am Hubland, D-97074, Würzburg, Germany

    Martin Kaupp

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  1. Martin Kaupp
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  1. Department of Physics and Measurement Technology, Linköping University, S-581 83, Linköping, Sweden

    Anders Lund

  2. Department of Applied Chemistry, Graduate School of Engineering, Hiroshima University, 739-8527, Higashi-Hiroshima, Japan

    Masaru Shiotani

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Kaupp, M. (2003). 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. Progress in Theoretical Chemistry and Physics, vol 10. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-5166-6_7

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