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Relativistic Effects in NMR of New Prospective Water-Soluble Ligands SeP(CH2OH)3 and H[Se2P(CH2OH)2]

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Abstract

We present the synthesis of new phosphine selenide SeP(CH2OH)3 and diselenophosphinate H[Se2P(CH2OH)2] and their characterization with nuclear magnetic resonance (NMR) spectroscopy and quantum chemistry methods. DFT calculations show large relativistic spin–orbit effects in NMR shielding of phosphorus nuclei. We discuss the impact of Se lone pairs and electrons of P–Se and P–C bonds on the 31P NMR shift and, especially, its relativistic part. The description of P–Se bonds and characterization of electron lone pairs on Se atoms are carried out with the help of natural localized molecular orbitals analysis and topological analysis of electron localization function.

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Acknowledgments

This paper was dedicated to the memory of our dear colleague and mentor Professor S. P. Gabuda who, among his other works, performed some remarkable studies of relativistic effects in NMR. The work was supported by the Russian Foundation for Basic Research (project nos. 14-03-31333 mol_a and 14-03-31080 mol_a).

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Authors and Affiliations

  1. Nikolayev Institute of Inorganic Chemistry SB RAS, Prospekt Lavrentyeva 3, 630090, Novosibirsk, Russia

    Irina Valerievna Mirzaeva, S. G. Kozlova & A. V. Anyushin

  2. Novosibirsk State University, ul. Pirogova 2, 630090, Novosibirsk, Russia

    S. G. Kozlova & A. V. Anyushin

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  1. Irina Valerievna Mirzaeva
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  2. S. G. Kozlova
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  3. A. V. Anyushin
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Correspondence to Irina Valerievna Mirzaeva.

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Mirzaeva, I.V., Kozlova, S.G. & Anyushin, A.V. Relativistic Effects in NMR of New Prospective Water-Soluble Ligands SeP(CH2OH)3 and H[Se2P(CH2OH)2]. Appl Magn Reson 46, 1147–1157 (2015). https://doi.org/10.1007/s00723-015-0699-7

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