Studies of the Raman Spectra of Cyclic and Acyclic Molecules: Combination and Prediction Spectrum Methods

Journal Article · Mon Apr 02 00:00:00 EDT 2012 · Chemical Physics Letters, 531:210-215

DOI:https://doi.org/10.1016/j.cplett.2012.02.002· OSTI ID:1053346

Kim, Taijin; Assary, Rajeev S; Marshall, Christopher L; Gosztola, David J; Curtiss, Larry A; Stair, Peter C

A combination of Raman spectroscopy and density functional methods was employed to investigate the spectral features of selected molecules: furfural, 5-hydroxymethyl furfural (HMF), methanol, acetone, acetic acid, and levulinic acid. The computed spectra and measured spectra are in excellent agreement, consistent with previous studies. Using the combination and prediction spectrum method (CPSM), we were able to predict the important spectral features of two platform chemicals, HMF and levulinic acid.The results have shown that CPSM is a useful alternative method for predicting vibrational spectra of complex molecules in the biomass transformation process.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1053346
• Journal Information: Chemical Physics Letters, 531:210-215, Journal Name: Chemical Physics Letters, 531:210-215
• Country of Publication: United States
• Language: English

Related Subjects

Environmental Molecular Sciences Laboratory