Characterization of Doubly Ionic Hydrogen Bonds in Protic Ionic Liquids by NMR Deuteron Quadrupole Coupling Constants: Differences to H-bonds in Amides, Peptides, and Proteins | Sciact - CRIS-система Института катализа

Characterization of Doubly Ionic Hydrogen Bonds in Protic Ionic Liquids by NMR Deuteron Quadrupole Coupling Constants: Differences to H-bonds in Amides, Peptides, and Proteins Научная публикация

Журнал

Angewandte Chemie - International Edition
ISSN: 1433-7851 , E-ISSN: 1521-3773

Вых. Данные

Год: 2017, Том: 56, Номер: 45, Страницы: 14310-14314 Страниц : 5 DOI: 10.1002/anie.201708340, 10.1002/anie.201710172

Ключевые слова

heterogeneity, ionic liquids, molecular dynamics simulations, NMR deuteron quadrupole coupling constants, solid-state NMR spectroscopy

Авторы

Khudozhitkov Alexander E. ^1,3 , Stange Peter ² , Golub Benjamin ² , Paschek Dietmar ² , Stepanov Alexander G. ^1,3 , Kolokolov Daniil I. ^1,3 , Ludwig Ralf ^2,4

Организации

1	Boreskov Institute of Catalysis, Siberian Branch of Russian Academy of Sciences Prospekt Akademika Lavrentieva 5, Novosibirsk 630090 (Russia)
2	Universitt Rostock, Institut fr Chemie, Abteilung fr Physikalische Chemie, Dr.-Lorenz-Weg 2, 18059 Rostock (Deutschland)
3	Novosibirsk State University, Pirogova Street 2, Novosibirsk 630090 (Russia)
4	Leibniz-Institut fr Katalyse an der Universitt Rostock e.V. , Albert-Einstein-Strasse 29a, 18059 Rostock (Germany)

Информация о финансировании (3)

1	Федеральное агентство научных организаций России	0303-2016-0003
2	German Research Foundation	SFB 652
3	German Research Foundation	SPP 1807

We present the first deuteron quadrupole coupling constants (DQCCs) for selected protic ionic liquids (PILs) measured by solid-state NMR spectroscopy. The experimental data are supported by dispersion-corrected density functional theory (DFT-D3) calculations and molecular dynamics (MD) simulations. The DQCCs of the N−D bond in the triethylammonium cations are the lowest reported for deuterons in PILs, indicating strong hydrogen bonds between ions. The NMR coupling parameters are compared to those in amides, peptides, and proteins. The DQCCs show characteristic behavior with increasing interaction strength of the counterion and variation of the H-bond motifs. We report the similar presence of the quadrupolar splitting pattern and the narrow liquid line in the NMR spectra over large temperature ranges, indicating the heterogeneous nature of PILs.

Khudozhitkov A.E. , Stange P. , Golub B. , Paschek D. , Stepanov A.G. , Kolokolov D.I. , Ludwig R.
Characterization of Doubly Ionic Hydrogen Bonds in Protic Ionic Liquids by NMR Deuteron Quadrupole Coupling Constants: Differences to H-bonds in Amides, Peptides, and Proteins
Angewandte Chemie - International Edition. 2017. V.56. N45. P.14310-14314. DOI: 10.1002/anie.201708340, 10.1002/anie.201710172 WOS Scopus РИНЦ РИНЦ CAPlusCA PMID OpenAlex

Поступила в редакцию:	14 авг. 2017 г.
Опубликована online:	17 сент. 2017 г.
Опубликована в печати:	6 нояб. 2017 г.

Web of science:	WOS:000413896400075
Scopus:	2-s2.0-85030640994
РИНЦ:	31110686 \| 63425927
Chemical Abstracts:	2017:1614224
Chemical Abstracts (print):	167:478487
PMID (PubMed):	28921788
OpenAlex:	W2754711380

БД	Цитирований
Web of science	33
Scopus	34
РИНЦ	31
OpenAlex	36