Insight into local structure and molecular dynamics in organic solid-state ionic conductors

Haijin Zhu; Fangfang Chen; Liyu Jin; Luke A. O'Dell; Maria Forsyth

doi:10.1002/cphc.201402487

Insight into local structure and molecular dynamics in organic solid-state ionic conductors

Haijin Zhu, Fangfang Chen, Liyu Jin, Luke A. O'Dell, Maria Forsyth^*

^*Corresponding author for this work

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

Abstract

Elucidating the rate and geometry of molecular dynamics is particularly important for unravelling ion-conduction mechanisms in electrochemical materials. The local molecular motions in the plastic crystal 1-ethyl-1-methylpyrrolidinium tetrafluoroborate ([C₂mpyr][BF₄]) are studied by a combination of quantum chemical calculations and advanced solid-state nuclear magnetic resonance spectroscopy. For the first time, a restricted puckering motion with a small fluctuation angle of 25° in the pyrrolidinium ring has been observed, even in the lowtemperature phase (45°C). This local molecular motion is deemed to be particularly important for the material to maintain its plasticity, and hence, its ion mobility at low temperatures.

Original language	English
Pages (from-to)	3720-3724
Number of pages	5
Journal	ChemPhysChem
Volume	15
Issue number	17
DOIs	https://doi.org/10.1002/cphc.201402487
State	Published - 12 Jan 2014
Externally published	Yes

Keywords

Chemical shift anisotropy
Molecular dynamics
NMR spectroscopy
Plastic crystals
Quantum chemical calculations

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abstract = "Elucidating the rate and geometry of molecular dynamics is particularly important for unravelling ion-conduction mechanisms in electrochemical materials. The local molecular motions in the plastic crystal 1-ethyl-1-methylpyrrolidinium tetrafluoroborate ([C2mpyr][BF4]) are studied by a combination of quantum chemical calculations and advanced solid-state nuclear magnetic resonance spectroscopy. For the first time, a restricted puckering motion with a small fluctuation angle of 25° in the pyrrolidinium ring has been observed, even in the lowtemperature phase (45°C). This local molecular motion is deemed to be particularly important for the material to maintain its plasticity, and hence, its ion mobility at low temperatures.",

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T1 - Insight into local structure and molecular dynamics in organic solid-state ionic conductors

AU - Zhu, Haijin

AU - Chen, Fangfang

AU - Jin, Liyu

AU - O'Dell, Luke A.

AU - Forsyth, Maria

PY - 2014/1/12

Y1 - 2014/1/12

N2 - Elucidating the rate and geometry of molecular dynamics is particularly important for unravelling ion-conduction mechanisms in electrochemical materials. The local molecular motions in the plastic crystal 1-ethyl-1-methylpyrrolidinium tetrafluoroborate ([C2mpyr][BF4]) are studied by a combination of quantum chemical calculations and advanced solid-state nuclear magnetic resonance spectroscopy. For the first time, a restricted puckering motion with a small fluctuation angle of 25° in the pyrrolidinium ring has been observed, even in the lowtemperature phase (45°C). This local molecular motion is deemed to be particularly important for the material to maintain its plasticity, and hence, its ion mobility at low temperatures.

AB - Elucidating the rate and geometry of molecular dynamics is particularly important for unravelling ion-conduction mechanisms in electrochemical materials. The local molecular motions in the plastic crystal 1-ethyl-1-methylpyrrolidinium tetrafluoroborate ([C2mpyr][BF4]) are studied by a combination of quantum chemical calculations and advanced solid-state nuclear magnetic resonance spectroscopy. For the first time, a restricted puckering motion with a small fluctuation angle of 25° in the pyrrolidinium ring has been observed, even in the lowtemperature phase (45°C). This local molecular motion is deemed to be particularly important for the material to maintain its plasticity, and hence, its ion mobility at low temperatures.

KW - Chemical shift anisotropy

KW - Molecular dynamics

KW - NMR spectroscopy

KW - Plastic crystals

KW - Quantum chemical calculations

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DO - 10.1002/cphc.201402487

M3 - 文章

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SP - 3720

EP - 3724

JO - ChemPhysChem

JF - ChemPhysChem

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ER -

Insight into local structure and molecular dynamics in organic solid-state ionic conductors

Abstract

Keywords

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