P-Mo-94 Combined Raman spectroscopic and Theoretical Investigation of the Five-membered ring molecules and Levulinic Acid: Uncatalyzed and Acid-Catalyzed reaction

Monday, June 6, 2011
Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )
TAE Jin Kim1, Rajeev S. Assary2, Larry A. Curtiss2, Christopher L. Marshall3 and Peter C. Stair4, (1)Chemical Sciences and Engineering, Argonne National Laboratory, Argonne, IL, (2)Materials Science Division, Argonne National Laboratory, Argonne, IL, (3)Chemical Science and Engineering Division, Argonne National Laboratory, Argonne, IL, (4)Chemistry, Northwestern University, Evanston, IL
For the first time, the measured Hydroxymethylfurfural (HMF) vibrational properties from a Raman spectrum have been compared to calculated using B3LYP theory. Using Combination and Prediction Spectrum Methods (CPSM), we predicted the HMF Raman spectrum from the combined Furfuryl Alcohol and Furfural Raman spectra.

Extended Abstracts:

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