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Theory of hyperfine interactions in aqueous Mn3+-porphyrin system

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Abstract

The electronic structure and associated magnetic hyperfine properties of Mn3+-porphyrin with two ligand water molecules are studied using the Unrestricted Hartree-Fock procedure with an aim to understand the observed anomalous water proton relaxivity associated with Mn3+ (TPPS4). Our results show that the electron spin distribution is strongly localized on the metal ion and the point dipole model seems to be a good approximation for the dipolar hyperfine interactions in this system. It appears that the anomalous relaxivity observed in the Mn3+ (TPPS4) is not due to the strong delocalization of the spin distribution associated with the metal ion and may result from unusual dynamical effects.

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Authors and Affiliations

  1. Department of Physics, State University of New York at Albany, 12222, Albany, New York, USA

    N. Sahoo & T. P. Das

Authors
  1. N. Sahoo
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  2. T. P. Das
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Sahoo, N., Das, T.P. Theory of hyperfine interactions in aqueous Mn3+-porphyrin system. Hyperfine Interact 61, 1197–1200 (1990). https://doi.org/10.1007/BF02407601

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