Abstract
The acid-catalyzed transformation of furfuryl alcohol (FA) monomer to oligomers has been studied in the liquid phase to investigate the reaction mechanisms and intermediate species by using a combination of quantitative reaction product measurements and density functional theory calculations. FA monomer was converted into oligomers with a broad range of carbon number: C 9-C10, C14-C15, C 19-C29, > C29. Based on the calculations, terminal CH2OH dimer formation is both kinetically and thermodynamically favored, consistent with the experimental results. The order for dimer production in the C9-C10 range follows terminal CH2OH > ether bridged-methylene bridged dimer > OH-carbon bridge.
| Original language | English |
|---|---|
| Pages (from-to) | 66-70 |
| Number of pages | 5 |
| Journal | Catalysis Communications |
| Volume | 46 |
| DOIs | |
| Publication status | Published - Feb 10 2014 |
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Keywords
- Density functional theory calculation
- Furfuryl alcohol
- Oligomerization
- Terminal CHOH dimer
ASJC Scopus subject areas
- Catalysis
- Process Chemistry and Technology
- Chemistry(all)
Cite this
Thermodynamics and reaction pathways of furfuryl alcohol oligomer formation. / Kim, Taejin; Assary, Rajeev S.; Pauls, Richard E.; Marshall, Christopher L.; Curtiss, Larry A.; Stair, Peter C.
In: Catalysis Communications, Vol. 46, 10.02.2014, p. 66-70.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Thermodynamics and reaction pathways of furfuryl alcohol oligomer formation
AU - Kim, Taejin
AU - Assary, Rajeev S.
AU - Pauls, Richard E.
AU - Marshall, Christopher L.
AU - Curtiss, Larry A.
AU - Stair, Peter C
PY - 2014/2/10
Y1 - 2014/2/10
N2 - The acid-catalyzed transformation of furfuryl alcohol (FA) monomer to oligomers has been studied in the liquid phase to investigate the reaction mechanisms and intermediate species by using a combination of quantitative reaction product measurements and density functional theory calculations. FA monomer was converted into oligomers with a broad range of carbon number: C 9-C10, C14-C15, C 19-C29, > C29. Based on the calculations, terminal CH2OH dimer formation is both kinetically and thermodynamically favored, consistent with the experimental results. The order for dimer production in the C9-C10 range follows terminal CH2OH > ether bridged-methylene bridged dimer > OH-carbon bridge.
AB - The acid-catalyzed transformation of furfuryl alcohol (FA) monomer to oligomers has been studied in the liquid phase to investigate the reaction mechanisms and intermediate species by using a combination of quantitative reaction product measurements and density functional theory calculations. FA monomer was converted into oligomers with a broad range of carbon number: C 9-C10, C14-C15, C 19-C29, > C29. Based on the calculations, terminal CH2OH dimer formation is both kinetically and thermodynamically favored, consistent with the experimental results. The order for dimer production in the C9-C10 range follows terminal CH2OH > ether bridged-methylene bridged dimer > OH-carbon bridge.
KW - Density functional theory calculation
KW - Furfuryl alcohol
KW - Oligomerization
KW - Terminal CHOH dimer
UR - http://www.scopus.com/inward/record.url?scp=84890479110&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84890479110&partnerID=8YFLogxK
U2 - 10.1016/j.catcom.2013.11.030
DO - 10.1016/j.catcom.2013.11.030
M3 - Article
AN - SCOPUS:84890479110
VL - 46
SP - 66
EP - 70
JO - Catalysis Communications
JF - Catalysis Communications
SN - 1566-7367
ER -