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*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

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 languageEnglish (US)
Pages (from-to)210-215
Number of pages6
JournalChemical Physics Letters
Volume531
DOIs
StatePublished - Apr 2 2012

Funding

Use of the Center for Nanoscale Materials was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Argonne is managed by UChicago Argonne, LLC, for the US Department of Energy under contract DE-AC02-06CH11357. We gratefully acknowledge Grants of computer time from EMSL, a national scientific user facility located at Pacific Northwest National Laboratory, the ANL Laboratory Computing Resource Center (LCRC), and the ANL Center for Nanoscale Materials. This work was supported as part of the Institute for Atom-efficient Chemical Transformations (IACT), an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences.

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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