Research output: Contribution to journal › Article › peer-review
Simultaneous determination of deuteron quadrupole coupling constants and rotational correlation times : The model case of hydrogen bonded ionic liquids. / Khudozhitkov, A. E.; Overbeck, V.; Stange, P. et al.
In: Physical Chemistry Chemical Physics, Vol. 21, No. 46, 27.11.2019, p. 25597-25605.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Simultaneous determination of deuteron quadrupole coupling constants and rotational correlation times
T2 - The model case of hydrogen bonded ionic liquids
AU - Khudozhitkov, A. E.
AU - Overbeck, V.
AU - Stange, P.
AU - Strate, A.
AU - Zaitsau, D.
AU - Appelhagen, A.
AU - Michalik, D.
AU - Stepanov, A. G.
AU - Kolokolov, D. I.
AU - Paschek, D.
AU - Ludwig, R.
N1 - Publisher Copyright: This journal is © the Owner Societies. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2019/11/27
Y1 - 2019/11/27
N2 - 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.
AB - 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.
KW - TEMPERATURE-DEPENDENCE
KW - NMR RELAXATION
KW - MOLECULAR-REORIENTATION
KW - WATER
KW - PROTON
KW - DYNAMICS
KW - MOTION
KW - RESONANCE
KW - MIXTURES
KW - MACROMOLECULES
UR - http://www.scopus.com/inward/record.url?scp=85075814234&partnerID=8YFLogxK
U2 - 10.1039/c9cp04983e
DO - 10.1039/c9cp04983e
M3 - Article
C2 - 31720637
AN - SCOPUS:85075814234
VL - 21
SP - 25597
EP - 25605
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 46
ER -
ID: 22500925