The Crystal Structure of Poly(ethylene furanoate)

Yimin Mao; Robert Kriegel; David Bucknall

doi:10.1016/j.polymer.2016.08.052

The Crystal Structure of Poly(ethylene furanoate)

Yimin Mao, Robert Kriegel, David Bucknall

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Abstract

The crystal structure of poly(ethylene furanoate) (PEF) has been determined using X-ray fiber diffraction (XRFD) combined with molecular modeling. Analysis of the XRFD data suggested the space group was P21, with a monoclinic unit cell where a = 5.784 Å, b = 6.780 Å, c = 20.296 Å, and γ = 103.3 o, giving a calculated unit cell density of the crystal phase was 1.562 g/cm3. The repeating unit consisted of two monomers related to each other by a 21 screw axis. It was also shown that two PEF chains were included in each unit cell, with the center-chain being staggered with respect to the edge-chain. Polymer chains were found to be near planar, although careful evaluation showed that the best fit with the data required the cell to contain a mixture of 3/12 and 5/12 center-chain-staggering.

Original language	English
Pages (from-to)	308-314
Number of pages	7
Journal	Polymer
Volume	102
Early online date	16 Aug 2016
DOIs	https://doi.org/10.1016/j.polymer.2016.08.052
Publication status	Published - 12 Oct 2016

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David Bucknall
- David.Bucknallhw.acuk
- School of Engineering & Physical Sciences - Professor
- School of Engineering & Physical Sciences, Institute of Chemical Sciences - Professor
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title = "The Crystal Structure of Poly(ethylene furanoate)",

abstract = "The crystal structure of poly(ethylene furanoate) (PEF) has been determined using X-ray fiber diffraction (XRFD) combined with molecular modeling. Analysis of the XRFD data suggested the space group was P21, with a monoclinic unit cell where a = 5.784 {\AA}, b = 6.780 {\AA}, c = 20.296 {\AA}, and γ = 103.3 o, giving a calculated unit cell density of the crystal phase was 1.562 g/cm3. The repeating unit consisted of two monomers related to each other by a 21 screw axis. It was also shown that two PEF chains were included in each unit cell, with the center-chain being staggered with respect to the edge-chain. Polymer chains were found to be near planar, although careful evaluation showed that the best fit with the data required the cell to contain a mixture of 3/12 and 5/12 center-chain-staggering.",

author = "Yimin Mao and Robert Kriegel and David Bucknall",

year = "2016",

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doi = "10.1016/j.polymer.2016.08.052",

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TY - JOUR

T1 - The Crystal Structure of Poly(ethylene furanoate)

AU - Mao, Yimin

AU - Kriegel, Robert

AU - Bucknall, David

PY - 2016/10/12

Y1 - 2016/10/12

N2 - The crystal structure of poly(ethylene furanoate) (PEF) has been determined using X-ray fiber diffraction (XRFD) combined with molecular modeling. Analysis of the XRFD data suggested the space group was P21, with a monoclinic unit cell where a = 5.784 Å, b = 6.780 Å, c = 20.296 Å, and γ = 103.3 o, giving a calculated unit cell density of the crystal phase was 1.562 g/cm3. The repeating unit consisted of two monomers related to each other by a 21 screw axis. It was also shown that two PEF chains were included in each unit cell, with the center-chain being staggered with respect to the edge-chain. Polymer chains were found to be near planar, although careful evaluation showed that the best fit with the data required the cell to contain a mixture of 3/12 and 5/12 center-chain-staggering.

AB - The crystal structure of poly(ethylene furanoate) (PEF) has been determined using X-ray fiber diffraction (XRFD) combined with molecular modeling. Analysis of the XRFD data suggested the space group was P21, with a monoclinic unit cell where a = 5.784 Å, b = 6.780 Å, c = 20.296 Å, and γ = 103.3 o, giving a calculated unit cell density of the crystal phase was 1.562 g/cm3. The repeating unit consisted of two monomers related to each other by a 21 screw axis. It was also shown that two PEF chains were included in each unit cell, with the center-chain being staggered with respect to the edge-chain. Polymer chains were found to be near planar, although careful evaluation showed that the best fit with the data required the cell to contain a mixture of 3/12 and 5/12 center-chain-staggering.

U2 - 10.1016/j.polymer.2016.08.052

DO - 10.1016/j.polymer.2016.08.052

M3 - Article

SN - 0032-3861

VL - 102

SP - 308

EP - 314

JO - Polymer

JF - Polymer

ER -

The Crystal Structure of Poly(ethylene furanoate)

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