Simultaneous Determination of Deuteron Quadrupole Coupling Constants and Rotational Correlation Times: The Model Case of Hydrogen Bonded Ionic Liquids | Sciact - CRIS-system of Boreskov Institute of Catalysis

Simultaneous Determination of Deuteron Quadrupole Coupling Constants and Rotational Correlation Times: The Model Case of Hydrogen Bonded Ionic Liquids Full article

Journal

PCCP: Physical Chemistry Chemical Physics
ISSN: 1463-9076 , E-ISSN: 1463-9084

Output data

Year: 2019, Volume: 21, Number: 46, Pages: 25597-25605 Pages count : 9 DOI: 10.1039/c9cp04983e

Tags

TEMPERATURE-DEPENDENCE; NMR RELAXATION; MOLECULAR-REORIENTATION; WATER; PROTON; DYNAMICS; MOTION; RESONANCE; MIXTURES; MACROMOLECULES

Authors

Khudozhitkov A.E. ^1,2 , Overbeck V. ^3,4 , Stange P. ³ , Strate A. ^3,4 , Zaitsau D. ^3,4 , Appelhagen A. ³ , Michalik D. ⁵ , Stepanov A.G. ^1,2 , Kolokolov D.I. ^1,2 , Paschek D. ³ , Ludwig R. ^3,4,5

Affiliations

1	Boreskov Institute of Catalysis, Siberian Branch of Russian Academy of Sciences, Prospekt Akademika Lavrentieva 5, Novosibirsk, 630090, Russia
2	Novosibirsk State University, Pirogova Street 2, Novosibirsk, 630090, Russia
3	Universität Rostock, Institut für Chemie, Abteilung für Physikalische Chemie, Dr.-Lorenz-Weg 2, Rostock, 18059, Germany
4	Department LLandM, University of Rostock, Albert-Einstein-Str. 25, Rostock, 18059, Germany
5	Leibniz-Institut für Katalyse An der Universität Rostock E.V., Albert-Einstein-Str. 29a, Rostock, 18059, Germany

Funding (3)

1	Federal Agency for Scientific Organizations	0303-2016-0003
2	German Research Foundation	LU 506/15 (401427621)
3	Rostock University

We show that deuteron quadrupole coupling constants (DQCCs), and reorientational correlation times of molecular bonds N-D that are involved in hydrogen bonding, can be determined from NMR T1 relaxation time experiments simultaneously. For this purpose, we used trialkylammonium-based protic ionic liquids (PILs) as model compounds. They exhibit high viscosities and wide liquid ranges that allow measurements far beyond the extreme narrowing region (ω0τc ≪ 1). The T1 minima already occur at temperatures significantly above room temperature. We obtain reasonable DQCCs for the liquid phase if anisotropic motion is considered. The DQCCs are very small due to attractive Coulomb interaction between the cation and anion, which is further enhanced by hydrogen bonding. The DQCCs strongly depend on the interaction strength of the anion but are independent of the alkyl chain length of the trialkyl ammonium cations pointing to the exclusive cation-anion interaction along the hydrogen bond.

Khudozhitkov A.E. , Overbeck V. , Stange P. , Strate A. , Zaitsau D. , Appelhagen A. , Michalik D. , Stepanov A.G. , Kolokolov D.I. , Paschek D. , Ludwig R.
Simultaneous Determination of Deuteron Quadrupole Coupling Constants and Rotational Correlation Times: The Model Case of Hydrogen Bonded Ionic Liquids
PCCP: Physical Chemistry Chemical Physics. 2019. V.21. N46. P.25597-25605. DOI: 10.1039/c9cp04983e WOS Scopus РИНЦ ANCAN PMID OpenAlex

Submitted:	Sep 8, 2019
Accepted:	Oct 18, 2019
Published online:	Oct 18, 2019
Published print:	Dec 14, 2019

Web of science:	WOS:000502143000003
Scopus:	2-s2.0-85075814234
Elibrary:	43221043
Chemical Abstracts:	2019:1993786
Chemical Abstracts (print):	172:15424
PMID:	31720637
OpenAlex:	W2980554137

DB	Citing
Scopus	8
Web of science	7
Elibrary	4
OpenAlex	8