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Synthesis, Structure, and Electron Density Distribution in Crystals of K2(L-Trp)2(H2O) (HTrp = Tryptophane)

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Abstract

The first salt of alkaline metal and L-tryptophane, K2(L-Trp)2(H2O) (I), is synthesized by the reaction of L-tryptophane (HTrp) with potassium hydroxide in an aqueous-alcohol solution. Compound I is characterized by IR and 1H NMR spectroscopy and X-ray diffraction (XRD) (CIF file CCDC no. 2184367). Compound I is found to have a layered structure due to the presence of the bridging water molecule and chelate-bridging anions. The quantum chemical calculations of the crystal structure (PBE, plane-wave basis set, 800 eV) is used to evaluate the strength of interactions of the potassium ion with the L-tryptophanate anion (depending on the coordination type) and the influence of the anion conformation on the strength of coordination, hydrophobic, and hydrophilic interactions.

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ACKNOWLEDGMENTS

XRD analysis was carried out using scientific equipment of the National Research Center Kurchatov Institute (Moscow, Russia). A.A. Korlyukov is grateful to the Samara Center for Theoretical Materials Science for access to computational resources and software.

Funding

XRD analysis and quantum chemical calculations were supported by the Russian Science Foundation, project no. 20-13-00241.

Author information

Authors and Affiliations

  1. Samara National Research University, Samara, Russia

    N. A. Bondareva, P. P. Purygin & Yu. P. Zarubin

  2. National Research Center Kurchatov Institute, Moscow, Russia

    P. V. Dorovatovskii

  3. Pirogov Russian National Research Medical University, Moscow, Russia

    A. A. Korlyukov

  4. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, Russia

    A. A. Korlyukov & A. V. Vologzhanina

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  1. N. A. Bondareva
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  2. P. P. Purygin
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  5. A. A. Korlyukov
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Correspondence to A. V. Vologzhanina.

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Translated by E. Yablonskaya

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Bondareva, N.A., Purygin, P.P., Zarubin, Y.P. et al. Synthesis, Structure, and Electron Density Distribution in Crystals of K2(L-Trp)2(H2O) (HTrp = Tryptophane). Russ J Coord Chem 49, 267–275 (2023). https://doi.org/10.1134/S1070328423700483

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