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

N. A. Bondareva; Бондарева Н. А.; P. P. Purygin; Пурыгин П. П.; Yu. P. Zarubin; Зарубин Ю. П.; P. V. Dorovatovskii; Дороватовский П. В.; A. A. Korlyukov; Корлюков А. А.; A. V. Vologzhanina; Вологжанина А. В.

doi:10.31857/S0132344X2260031X

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

Authors: Bondareva N.A.¹, Purygin P.P.¹, Zarubin Y.P.¹, Dorovatovskii P.V.², Korlyukov A.A.³^,4, Vologzhanina A.V.⁴
Affiliations:
1. Samara National Research University, Samara, Russia
2. National Research Center Kurchatov Institute, Moscow, Russia
3. Pirogov Russian National Research Medical University, Moscow, Russia
4. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, Russia
Issue: Vol 49, No 5 (2023)
Pages: 269-277
Section: Articles
URL: https://ruspoj.com/0132-344X/article/view/667510
DOI: https://doi.org/10.31857/S0132344X2260031X
EDN: https://elibrary.ru/FYZZTA
ID: 667510

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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.

Keywords

L-tryptophane, potassium salts, periodic quantum chemical calculations, crystal structure, Voronoi–Dirichlet polyhedra

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