Cellulose polymorphism study with sum-frequency-generation (SFG) vibration spectroscopy: Identification of exocyclic CH2OH conformation and chain orientation

Christopher M. Lee; Ashutosh Mittal; Anna L. Barnette; Kabindra Kafle; Yong Bum Park; Heenae Shin; David K. Johnson; Sunkyu Park; Seong H. Kim

doi:10.1007/s10570-013-9917-3

Cellulose polymorphism study with sum-frequency-generation (SFG) vibration spectroscopy: Identification of exocyclic CH₂OH conformation and chain orientation

Christopher M. Lee, Ashutosh Mittal, Anna L. Barnette, Kabindra Kafle, Yong Bum Park, Heenae Shin, David K. Johnson, Sunkyu Park, Seong H. Kim

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

63 Scopus citations

Abstract

Sum-frequency-generation (SFG) vibration spectroscopy is a technique only sensitive to functional groups arranged without centrosymmetry. For crystalline cellulose, SFG can detect the C6H₂ and intra-chain hydrogen-bonded OH groups in the crystal. The geometries of these groups are sensitive to the hydrogen bonding network that stabilizes each cellulose polymorph. Therefore, SFG can distinguish cellulose polymorphs (I_β, II, III_I and III_II) which have different conformations of the exocyclic hydroxymethylene group or directionalities of glucan chains. The C6H₂ asymmetric stretching peaks at 2,944 cm^-1 for cellulose I_β and 2,960 cm^-1 for cellulose II, III_I and III_II corresponds to the trans-gauche (tg) and gauche-trans (gt) conformation, respectively. The SFG intensity of the stretch peak of intra-chain hydrogen-bonded O-H group implies that the chain arrangement in cellulose crystal is parallel in I_β and III_I, and antiparallel in II and III_II.

Original language	English (US)
Pages (from-to)	991-1000
Number of pages	10
Journal	Cellulose
Volume	20
Issue number	3
DOIs	https://doi.org/10.1007/s10570-013-9917-3
State	Published - Jun 2013

All Science Journal Classification (ASJC) codes

Polymers and Plastics

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Lee, Christopher M. ; Mittal, Ashutosh ; Barnette, Anna L. ; Kafle, Kabindra ; Park, Yong Bum ; Shin, Heenae ; Johnson, David K. ; Park, Sunkyu ; Kim, Seong H. / Cellulose polymorphism study with sum-frequency-generation (SFG) vibration spectroscopy : Identification of exocyclic CH₂OH conformation and chain orientation. In: Cellulose. 2013 ; Vol. 20, No. 3. pp. 991-1000.

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title = "Cellulose polymorphism study with sum-frequency-generation (SFG) vibration spectroscopy: Identification of exocyclic CH2OH conformation and chain orientation",

abstract = "Sum-frequency-generation (SFG) vibration spectroscopy is a technique only sensitive to functional groups arranged without centrosymmetry. For crystalline cellulose, SFG can detect the C6H2 and intra-chain hydrogen-bonded OH groups in the crystal. The geometries of these groups are sensitive to the hydrogen bonding network that stabilizes each cellulose polymorph. Therefore, SFG can distinguish cellulose polymorphs (Iβ, II, IIII and IIIII) which have different conformations of the exocyclic hydroxymethylene group or directionalities of glucan chains. The C6H2 asymmetric stretching peaks at 2,944 cm-1 for cellulose Iβ and 2,960 cm-1 for cellulose II, IIII and IIIII corresponds to the trans-gauche (tg) and gauche-trans (gt) conformation, respectively. The SFG intensity of the stretch peak of intra-chain hydrogen-bonded O-H group implies that the chain arrangement in cellulose crystal is parallel in Iβ and IIII, and antiparallel in II and IIIII.",

author = "Lee, {Christopher M.} and Ashutosh Mittal and Barnette, {Anna L.} and Kabindra Kafle and Park, {Yong Bum} and Heenae Shin and Johnson, {David K.} and Sunkyu Park and Kim, {Seong H.}",

note = "Funding Information: Acknowledgments This work was supported by Subcontract No. XGB-1-11444-01 with the National Renewable Energy Laboratory, under Contract No. DE-AC36-08-GO28308 with the US Department of Energy.",

year = "2013",

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doi = "10.1007/s10570-013-9917-3",

language = "English (US)",

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journal = "Cellulose",

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Cellulose polymorphism study with sum-frequency-generation (SFG) vibration spectroscopy : Identification of exocyclic CH₂OH conformation and chain orientation. / Lee, Christopher M.; Mittal, Ashutosh; Barnette, Anna L.; Kafle, Kabindra; Park, Yong Bum; Shin, Heenae; Johnson, David K.; Park, Sunkyu; Kim, Seong H.

In: Cellulose, Vol. 20, No. 3, 06.2013, p. 991-1000.

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

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T1 - Cellulose polymorphism study with sum-frequency-generation (SFG) vibration spectroscopy

T2 - Identification of exocyclic CH2OH conformation and chain orientation

AU - Lee, Christopher M.

AU - Mittal, Ashutosh

AU - Barnette, Anna L.

AU - Kafle, Kabindra

AU - Park, Yong Bum

AU - Shin, Heenae

AU - Johnson, David K.

AU - Park, Sunkyu

AU - Kim, Seong H.

N1 - Funding Information: Acknowledgments This work was supported by Subcontract No. XGB-1-11444-01 with the National Renewable Energy Laboratory, under Contract No. DE-AC36-08-GO28308 with the US Department of Energy.

PY - 2013/6

Y1 - 2013/6

N2 - Sum-frequency-generation (SFG) vibration spectroscopy is a technique only sensitive to functional groups arranged without centrosymmetry. For crystalline cellulose, SFG can detect the C6H2 and intra-chain hydrogen-bonded OH groups in the crystal. The geometries of these groups are sensitive to the hydrogen bonding network that stabilizes each cellulose polymorph. Therefore, SFG can distinguish cellulose polymorphs (Iβ, II, IIII and IIIII) which have different conformations of the exocyclic hydroxymethylene group or directionalities of glucan chains. The C6H2 asymmetric stretching peaks at 2,944 cm-1 for cellulose Iβ and 2,960 cm-1 for cellulose II, IIII and IIIII corresponds to the trans-gauche (tg) and gauche-trans (gt) conformation, respectively. The SFG intensity of the stretch peak of intra-chain hydrogen-bonded O-H group implies that the chain arrangement in cellulose crystal is parallel in Iβ and IIII, and antiparallel in II and IIIII.

AB - Sum-frequency-generation (SFG) vibration spectroscopy is a technique only sensitive to functional groups arranged without centrosymmetry. For crystalline cellulose, SFG can detect the C6H2 and intra-chain hydrogen-bonded OH groups in the crystal. The geometries of these groups are sensitive to the hydrogen bonding network that stabilizes each cellulose polymorph. Therefore, SFG can distinguish cellulose polymorphs (Iβ, II, IIII and IIIII) which have different conformations of the exocyclic hydroxymethylene group or directionalities of glucan chains. The C6H2 asymmetric stretching peaks at 2,944 cm-1 for cellulose Iβ and 2,960 cm-1 for cellulose II, IIII and IIIII corresponds to the trans-gauche (tg) and gauche-trans (gt) conformation, respectively. The SFG intensity of the stretch peak of intra-chain hydrogen-bonded O-H group implies that the chain arrangement in cellulose crystal is parallel in Iβ and IIII, and antiparallel in II and IIIII.

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Cellulose polymorphism study with sum-frequency-generation (SFG) vibration spectroscopy: Identification of exocyclic CH₂OH conformation and chain orientation

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