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- W1514278454 abstract "This chapter reviews the performance of density functional theory for the calculation of hyperfine coupling tensors and the development of computational methodology for biological radicals. Remarkable advances in density functional theory (DFT) have made it possible to study biological radicals as straightforwardly as closed-shell molecules. The conformational and charge dependence of the observed hyperfine coupling tensors can therefore be explored by employing reliable computational procedures. Although, hyperfine coupling tensors are highly dependent on the structure of the radical, temperature and environmental effects are typically smaller than 10%. As a consequence, hyperfine coupling tensor calculations on isolated biological radicals (at zero kelvin) closely reproduce the hyperfine coupling tensors of most radicals observed in condensed phases (at higher temperatures), and are appropriate for the purpose of theoretical assignment and interpretation. Often, precise identification of unknown radicals can be made by systematic comparison of observed experimental values with hyperfine coupling tensors calculated for all possible conformations of a radical and its protonated or deprotonated derivatives. The aim of this chapter is to review the ability of DFT methods to account for the hyperfine coupling tensors of a variety of biological radicals." @default.
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- W1514278454 date "2012-09-13" @default.
- W1514278454 modified "2023-10-17" @default.
- W1514278454 title "The Calculation of the Hyperfine Coupling Tensors of Biological Radicals" @default.
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- W1514278454 doi "https://doi.org/10.1007/978-94-007-4893-4_6" @default.
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