Studies of the Raman spectra of cyclic and acyclic molecules: Combination and prediction spectrum methods

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

doi:10.1016/j.cplett.2012.02.002

Studies of the Raman spectra of cyclic and acyclic molecules: Combination and prediction spectrum methods

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

Northwestern University

Research output: Contribution to journal › Article

4 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	210-215
Number of pages	6
Journal	Chemical Physics Letters
Volume	531
DOIs	https://doi.org/10.1016/j.cplett.2012.02.002
Publication status	Published - Apr 2 2012

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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Kim, T., Assary, R. S., Marshall, C. L., Gosztola, D. J., Curtiss, L. A., & Stair, P. C. (2012). Studies of the Raman spectra of cyclic and acyclic molecules: Combination and prediction spectrum methods. Chemical Physics Letters, 531, 210-215. https://doi.org/10.1016/j.cplett.2012.02.002

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abstract = "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.",

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AU - Curtiss, Larry A.

AU - Stair, Peter C.

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