Synthesis, Structure, and Electron Density Distribution in Crystals of K2(L-Trp)2(H2O) (HTrp = Tryptophane)
- Авторлар: Bondareva N.1, Purygin P.1, Zarubin Y.1, Dorovatovskii P.2, Korlyukov A.3,4, Vologzhanina A.4
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Мекемелер:
- Samara National Research University, Samara, Russia
- National Research Center Kurchatov Institute, Moscow, Russia
- Pirogov Russian National Research Medical University, Moscow, Russia
- Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, Russia
- Шығарылым: Том 49, № 5 (2023)
- Беттер: 269-277
- Бөлім: Articles
- URL: https://journals.rcsi.science/0132-344X/article/view/137287
- DOI: https://doi.org/10.31857/S0132344X2260031X
- EDN: https://elibrary.ru/FYZZTA
- ID: 137287
Дәйексөз келтіру
Аннотация
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.
Авторлар туралы
N. Bondareva
Samara National Research University, Samara, Russia
Email: vologzhanina@mail.ru
Россия, Самара
P. Purygin
Samara National Research University, Samara, Russia
Email: vologzhanina@mail.ru
Россия, Самара
Yu. Zarubin
Samara National Research University, Samara, Russia
Email: vologzhanina@mail.ru
Россия, Самара
P. Dorovatovskii
National Research Center Kurchatov Institute, Moscow, Russia
Email: vologzhanina@mail.ru
Россия, Москва
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. Vologzhanina
Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, Russia
Хат алмасуға жауапты Автор.
Email: vologzhanina@mail.ru
Россия, Москва
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