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Hydrogen Bonds Structure and Phase Transitions in the N-Octyl-N,N-Diethylammonium Tetrafluoroborate ([N228][BF4]) Protic Ionic Liquid Electrolyte Probed by Solid State 2H NMR. / Zhalnina, T. V.; Denisova, I. A.; Tatarintseva, E. V. et al.

In: Journal of Structural Chemistry, Vol. 67, No. 1, 18.02.2026, p. 101-113.

Research output: Contribution to journal › Article › peer-review

Harvard

Zhalnina, TV, Denisova, IA, Tatarintseva, EV, Prikhod’ko, SA, Khudozhitkov, AE, Stepanov, AG, Ludwig, R & Kolokolov, DI 2026, 'Hydrogen Bonds Structure and Phase Transitions in the N-Octyl-N,N-Diethylammonium Tetrafluoroborate ([N228][BF4]) Protic Ionic Liquid Electrolyte Probed by Solid State 2H NMR', Journal of Structural Chemistry, vol. 67, no. 1, pp. 101-113. https://doi.org/10.1134/S0022476626010117

APA

Zhalnina, T. V., Denisova, I. A., Tatarintseva, E. V., Prikhod’ko, S. A., Khudozhitkov, A. E., Stepanov, A. G., Ludwig, R., & Kolokolov, D. I. (2026). Hydrogen Bonds Structure and Phase Transitions in the N-Octyl-N,N-Diethylammonium Tetrafluoroborate ([N228][BF4]) Protic Ionic Liquid Electrolyte Probed by Solid State 2H NMR. Journal of Structural Chemistry, 67(1), 101-113. https://doi.org/10.1134/S0022476626010117

Vancouver

Zhalnina TV, Denisova IA, Tatarintseva EV, Prikhod’ko SA, Khudozhitkov AE, Stepanov AG et al. Hydrogen Bonds Structure and Phase Transitions in the N-Octyl-N,N-Diethylammonium Tetrafluoroborate ([N228][BF4]) Protic Ionic Liquid Electrolyte Probed by Solid State 2H NMR. Journal of Structural Chemistry. 2026 Feb 18;67(1):101-113. doi: 10.1134/S0022476626010117

Author

Zhalnina, T. V. ; Denisova, I. A. ; Tatarintseva, E. V. et al. / Hydrogen Bonds Structure and Phase Transitions in the N-Octyl-N,N-Diethylammonium Tetrafluoroborate ([N228][BF4]) Protic Ionic Liquid Electrolyte Probed by Solid State 2H NMR. In: Journal of Structural Chemistry. 2026 ; Vol. 67, No. 1. pp. 101-113.

BibTeX

@article{999863a6b4f740c0823c61232faa6f1a,
title = "Hydrogen Bonds Structure and Phase Transitions in the N-Octyl-N,N-Diethylammonium Tetrafluoroborate ([N228][BF4]) Protic Ionic Liquid Electrolyte Probed by Solid State 2H NMR",
abstract = "Abstract: Protic ionic liquids (PILs) are promising candidates for electrochemical applications due to their wide liquid-state range, tunable physicochemical properties, and the possibility of controlling hydrogen-bond networks via molecular design. In this work, we report the synthesis and characterization of N,N-diethyl-octan-1-ammonium tetrafluoroborate selectively deuterated at the N–H site, [N228D][BF4]. The phase behavior and local hydrogen–bond structure were investigated by combining solid–state 2H nuclear magnetic resonance (NMR) spectroscopy and differential scanning calorimetry (DSC). DSC revealed the absence of a glass transition in the –120 °C to +150 °C interval, instead identifying multiple solid–solid transitions and a melting event via intermediate mesophases. Temperature-dependent 2H NMR spectra demonstrated the coexistence of two distinct hydrogen bonding environments in the solid phases (DQCC = 151-177 kHz and 129-140 kHz) at low and intermediate temperatures, with the transition to an isotropically mobile phase above 283 K. The 2H NMR evidenced the presence of the plastic phase above 283 K and enabled quantitative determination of transition thermodynamics (ΔH = 59 ± 8 kJ/mol; ΔS0 = 162 ± 25 J/(mol·K) to the state with mobile cations. The observed intermediate DQCC values reflect hydrogen-bond strengths in [BF4]– PILs and evidences multiple hydrogen–bonding geometries despite anion symmetry. These findings contribute to the understanding of structure–dynamics–phase behavior relationships in asymmetric cation PILs and may inform the design of optimized electrolytes for energy–related applications.",
keywords = "DSC, hydrogen bonding, ionic liquids, molecular dynamics, phase transitions, protic ionic liquids, solid-state 2H NMR, tetrafluoroborate, ионные жидкости, протонные ионные жидкости, водородная связь, тетрафторборат, твердотельная ЯМР-спектроскопия 2H, фазовые переходы, ДСК, молекулярная динамика",
author = "Zhalnina, {T. V.} and Denisova, {I. A.} and Tatarintseva, {E. V.} and Prikhod{\textquoteright}ko, {S. A.} and Khudozhitkov, {A. E.} and Stepanov, {A. G.} and R. Ludwig and Kolokolov, {D. I.}",
note = "Zhalnina, T.V., Denisova, I.A., Tatarintseva, E.V. et al. Hydrogen Bonds Structure and Phase Transitions in the N-Octyl-N,N-Diethylammonium Tetrafluoroborate ([N228][BF4]) Protic Ionic Liquid Electrolyte Probed by Solid State 2H NMR. J Struct Chem 67, 101–113 (2026). https://doi.org/10.1134/S0022476626010117 This work was supported by the Russian Science Foundation (grant No. 24-13-00129). ",
year = "2026",
month = feb,
day = "18",
doi = "10.1134/S0022476626010117",
language = "English",
volume = "67",
pages = "101--113",
journal = "Journal of Structural Chemistry",
issn = "0022-4766",
publisher = "Springer",
number = "1",

}

RIS

TY - JOUR

T1 - Hydrogen Bonds Structure and Phase Transitions in the N-Octyl-N,N-Diethylammonium Tetrafluoroborate ([N228][BF4]) Protic Ionic Liquid Electrolyte Probed by Solid State 2H NMR

AU - Zhalnina, T. V.

AU - Denisova, I. A.

AU - Tatarintseva, E. V.

AU - Prikhod’ko, S. A.

AU - Khudozhitkov, A. E.

AU - Stepanov, A. G.

AU - Ludwig, R.

AU - Kolokolov, D. I.

N1 - Zhalnina, T.V., Denisova, I.A., Tatarintseva, E.V. et al. Hydrogen Bonds Structure and Phase Transitions in the N-Octyl-N,N-Diethylammonium Tetrafluoroborate ([N228][BF4]) Protic Ionic Liquid Electrolyte Probed by Solid State 2H NMR. J Struct Chem 67, 101–113 (2026). https://doi.org/10.1134/S0022476626010117 This work was supported by the Russian Science Foundation (grant No. 24-13-00129).

PY - 2026/2/18

Y1 - 2026/2/18

N2 - Abstract: Protic ionic liquids (PILs) are promising candidates for electrochemical applications due to their wide liquid-state range, tunable physicochemical properties, and the possibility of controlling hydrogen-bond networks via molecular design. In this work, we report the synthesis and characterization of N,N-diethyl-octan-1-ammonium tetrafluoroborate selectively deuterated at the N–H site, [N228D][BF4]. The phase behavior and local hydrogen–bond structure were investigated by combining solid–state 2H nuclear magnetic resonance (NMR) spectroscopy and differential scanning calorimetry (DSC). DSC revealed the absence of a glass transition in the –120 °C to +150 °C interval, instead identifying multiple solid–solid transitions and a melting event via intermediate mesophases. Temperature-dependent 2H NMR spectra demonstrated the coexistence of two distinct hydrogen bonding environments in the solid phases (DQCC = 151-177 kHz and 129-140 kHz) at low and intermediate temperatures, with the transition to an isotropically mobile phase above 283 K. The 2H NMR evidenced the presence of the plastic phase above 283 K and enabled quantitative determination of transition thermodynamics (ΔH = 59 ± 8 kJ/mol; ΔS0 = 162 ± 25 J/(mol·K) to the state with mobile cations. The observed intermediate DQCC values reflect hydrogen-bond strengths in [BF4]– PILs and evidences multiple hydrogen–bonding geometries despite anion symmetry. These findings contribute to the understanding of structure–dynamics–phase behavior relationships in asymmetric cation PILs and may inform the design of optimized electrolytes for energy–related applications.

AB - Abstract: Protic ionic liquids (PILs) are promising candidates for electrochemical applications due to their wide liquid-state range, tunable physicochemical properties, and the possibility of controlling hydrogen-bond networks via molecular design. In this work, we report the synthesis and characterization of N,N-diethyl-octan-1-ammonium tetrafluoroborate selectively deuterated at the N–H site, [N228D][BF4]. The phase behavior and local hydrogen–bond structure were investigated by combining solid–state 2H nuclear magnetic resonance (NMR) spectroscopy and differential scanning calorimetry (DSC). DSC revealed the absence of a glass transition in the –120 °C to +150 °C interval, instead identifying multiple solid–solid transitions and a melting event via intermediate mesophases. Temperature-dependent 2H NMR spectra demonstrated the coexistence of two distinct hydrogen bonding environments in the solid phases (DQCC = 151-177 kHz and 129-140 kHz) at low and intermediate temperatures, with the transition to an isotropically mobile phase above 283 K. The 2H NMR evidenced the presence of the plastic phase above 283 K and enabled quantitative determination of transition thermodynamics (ΔH = 59 ± 8 kJ/mol; ΔS0 = 162 ± 25 J/(mol·K) to the state with mobile cations. The observed intermediate DQCC values reflect hydrogen-bond strengths in [BF4]– PILs and evidences multiple hydrogen–bonding geometries despite anion symmetry. These findings contribute to the understanding of structure–dynamics–phase behavior relationships in asymmetric cation PILs and may inform the design of optimized electrolytes for energy–related applications.

KW - DSC

KW - hydrogen bonding

KW - ionic liquids

KW - molecular dynamics

KW - phase transitions

KW - protic ionic liquids

KW - solid-state 2H NMR

KW - tetrafluoroborate

KW - ионные жидкости

KW - протонные ионные жидкости

KW - водородная связь

KW - тетрафторборат

KW - твердотельная ЯМР-спектроскопия 2H

KW - фазовые переходы

KW - ДСК

KW - молекулярная динамика

UR - https://www.mendeley.com/catalogue/5d795eff-09fd-36e8-a3bd-6c87464f901e/

UR - https://www.scopus.com/pages/publications/105030450738

U2 - 10.1134/S0022476626010117

DO - 10.1134/S0022476626010117

M3 - Article

VL - 67

SP - 101

EP - 113

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 1

ER -

ID: 83327643