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Chemical Information revealed by Mössbauer spectroscopy and DFT calculations

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Abstract

Mixed-valence state of binuclear metallocene derivatives and spin-crossover (SCO) phenomena of the assembled Fe(II) complexes have been studied by using Mössbauer spectroscopy. The understanding of the results obtained by Mössbauer spectra is well supported by means of X-ray structural analysis and density functional theory (DFT) calculation. Benchmark study of relativisitic DFT calculation by using Mössbauer isomer shifts of Eu, Np complexes reveals the validity of the calculation. Such study sheds light on the bonding character of 4f and 5f electron. These results are reviewed.

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Authors and Affiliations

  1. Natural Science Center for Basic Research and Development, Hiroshima University, 1-4-2, Kagamiyama, Higashi-Hiroshima, 739-8526, Japan

    Satoru Nakashima

  2. Graduate School of Science, Hiroshima University, 1-3-1, Kagamiyama, Higashi-Hiroshima, 739-8526, Japan

    Satoru Nakashima

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  1. Satoru Nakashima
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Correspondence to Satoru Nakashima.

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This article is part of the Topical Collection on Proceedings of the 15th Latin American Conference on the Applications of the Mössbauer Effect (LACAME 2016), 13–18 November 2016, Panama City, Panama

Edited by Juan A. Jaén

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Nakashima, S. Chemical Information revealed by Mössbauer spectroscopy and DFT calculations. Hyperfine Interact 238, 39 (2017). https://doi.org/10.1007/s10751-017-1415-9

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  • DOI: https://doi.org/10.1007/s10751-017-1415-9

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