Structure and Dynamic Behavior of the Na-Crown Ether Complex in the Graphite Layers Studied by DFT and 1H NMR

Kazuma Gotoh, Shinya Kunimitsu, Hanyang Zhang, Michael M. Lerner, Keisuke Miyakubo, Takahiro Ueda, Hyung Jin Kim, Young Kyu Han, Hiroyuki Ishida

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Diffusion of alkali metals in graphite layers is significant for the chemical and electrochemical properties of graphite intercalation compounds (GICs). Crown ethers co-intercalate into graphite with alkali metal (Na and K) cations and form ternary GICs. The structures and molecular dynamics of 15-crown-5 and 18-crown-6 ether coordinating to Na+ or K+ in GICs were investigated by DFT calculations and 1H solid state NMR analyses. DFT calculations suggest a stacked structure of crown ether-metal complex with some offset. 1H NMR shows two kinds of molecular motions at room temperature: isotropic rotation with molecular diffusion and axial rotation with fluctuation of the axis. The structure and dynamics of crown ether molecules in GIC galleries are strongly affected by the geometry of the crown ether molecules and the strength of the interaction between alkali metal and ligand molecules.

Original languageEnglish
Pages (from-to)10963-10970
Number of pages8
JournalJournal of Physical Chemistry C
Volume122
Issue number20
DOIs
Publication statusPublished - May 24 2018

Fingerprint

Crown Ethers
Intercalation compounds
Crown ethers
Graphite
Alkali Metals
Discrete Fourier transforms
ethers
Alkali metals
graphite
Nuclear magnetic resonance
intercalation
nuclear magnetic resonance
alkali metals
Molecules
Coordination Complexes
Metal complexes
Electrochemical properties
Ether
Chemical properties
Molecular dynamics

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Structure and Dynamic Behavior of the Na-Crown Ether Complex in the Graphite Layers Studied by DFT and 1H NMR. / Gotoh, Kazuma; Kunimitsu, Shinya; Zhang, Hanyang; Lerner, Michael M.; Miyakubo, Keisuke; Ueda, Takahiro; Kim, Hyung Jin; Han, Young Kyu; Ishida, Hiroyuki.

In: Journal of Physical Chemistry C, Vol. 122, No. 20, 24.05.2018, p. 10963-10970.

Research output: Contribution to journalArticle

Gotoh, Kazuma ; Kunimitsu, Shinya ; Zhang, Hanyang ; Lerner, Michael M. ; Miyakubo, Keisuke ; Ueda, Takahiro ; Kim, Hyung Jin ; Han, Young Kyu ; Ishida, Hiroyuki. / Structure and Dynamic Behavior of the Na-Crown Ether Complex in the Graphite Layers Studied by DFT and 1H NMR. In: Journal of Physical Chemistry C. 2018 ; Vol. 122, No. 20. pp. 10963-10970.
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AU - Miyakubo, Keisuke

AU - Ueda, Takahiro

AU - Kim, Hyung Jin

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