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.

About the authors

N. A. Bondareva

Samara National Research University, Samara, Russia

Email: vologzhanina@mail.ru
Россия, Самара

P. P. Purygin

Samara National Research University, Samara, Russia

Email: vologzhanina@mail.ru
Россия, Самара

Yu. P. Zarubin

Samara National Research University, Samara, Russia

Email: vologzhanina@mail.ru
Россия, Самара

P. V. Dorovatovskii

National Research Center Kurchatov Institute, Moscow, Russia

Email: vologzhanina@mail.ru
Россия, Москва

A. A. Korlyukov

Pirogov Russian National Research Medical University, Moscow, Russia; Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, Russia

Email: vologzhanina@mail.ru
Россия, Москва; Россия, Москва

A. V. Vologzhanina

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

Author for correspondence.
Email: vologzhanina@mail.ru
Россия, Москва

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Copyright (c) 2023 Н.А. Бондарева, П.П. Пурыгин, Ю.П. Зарубин, П.В. Дороватовский, А.А. Корлюков, А.В. Вологжанина