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

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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.

Original languageEnglish (US)
Pages (from-to)991-1000
Number of pages10
Issue number3
StatePublished - Jun 1 2013


All Science Journal Classification (ASJC) codes

  • Polymers and Plastics

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