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Structure of [60]fullerene with a mobile lithium cation inside.

ABSTRACT: The structure of crystalline [60]fullerene with a lithium cation inside (Li+@C60) was determined by synchrotron radiation X-ray diffraction measurements to understand the electrostatic and thermal properties of the encapsulated Li+ cation. Although the C60 cages show severe orientation disorder in [Li+@C60](TFPB-)·C4H10O and [Li+@C60](TFSI-)·CH2Cl2, the Li+ cations are rather ordered at specific positions by electrostatic interactions with coordinated anions outside the C60 cage. The Li+@C60 molecules in [Li+@C60](ClO4-) with a rock-salt-type cubic structure are fully disordered with almost uniform spherical shell charge densities even at 100?K by octahedral coordination of ClO4- tetrahedra and show no orientation ordering, unlike [Li+@C60](PF6-) and pristine C60. Single-bonded (Li+@C60-)2 dimers in [Li+@C60-](NiOEP)?CH2Cl2 are thermally stable even at 400?K and form Li+-C bonds which are shorter than Li+-C bonds in [Li+@C60](PF6-) and suppress the rotational motion of the Li+ cations.

SUBMITTER: Aoyagi S

PROVIDER: S-EPMC6083684 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature

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Structure of [60]fullerene with a mobile lithium cation inside.

Aoyagi Shinobu S Miwa Kazuhira K Ueno Hiroshi H Okada Hiroshi H Matsuo Yutaka Y Kokubo Ken K

Royal Society open science 20180718 7

The structure of crystalline [60]fullerene with a lithium cation inside (Li+@C60) was determined by synchrotron radiation X-ray diffraction measurements to understand the electrostatic and thermal properties of the encapsulated Li+ cation. Although the C60 cages show severe orientation disorder in [Li+@C60](TFPB-)·C4H10O and [Li+@C60](TFSI-)·CH2Cl2</ ...[more]

PMID: 30109088

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