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

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

Fingerprint

Raman scattering
Raman spectra
Furfural
Molecules
Vibrational spectra
Acetone
predictions
Acetic Acid
Methanol
Raman spectroscopy
molecules
Biomass
acids
biomass
acetic acid
vibrational spectra
acetone
methyl alcohol
platforms
levulinic acid

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Studies of the Raman spectra of cyclic and acyclic molecules : Combination and prediction spectrum methods. / Kim, Taejin; Assary, Rajeev S.; Marshall, Christopher L.; Gosztola, David J.; Curtiss, Larry A.; Stair, Peter C.

In: Chemical Physics Letters, Vol. 531, 02.04.2012, p. 210-215.

Research output: Contribution to journal › Article

Kim, T, Assary, RS, Marshall, CL, Gosztola, DJ, Curtiss, LA & Stair, PC 2012, 'Studies of the Raman spectra of cyclic and acyclic molecules: Combination and prediction spectrum methods', Chemical Physics Letters, vol. 531, pp. 210-215. https://doi.org/10.1016/j.cplett.2012.02.002
Kim T, Assary RS, Marshall CL, Gosztola DJ, Curtiss LA, Stair PC. Studies of the Raman spectra of cyclic and acyclic molecules: Combination and prediction spectrum methods. Chemical Physics Letters. 2012 Apr 2;531:210-215. https://doi.org/10.1016/j.cplett.2012.02.002
Kim, Taejin ; Assary, Rajeev S. ; Marshall, Christopher L. ; Gosztola, David J. ; Curtiss, Larry A. ; Stair, Peter C. / Studies of the Raman spectra of cyclic and acyclic molecules : Combination and prediction spectrum methods. In: Chemical Physics Letters. 2012 ; Vol. 531. pp. 210-215.
@article{1603c9cd3b5a4b99a8ac049db8cca9e5,
title = "Studies of the Raman spectra of cyclic and acyclic molecules: Combination and prediction spectrum methods",
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.",
author = "Taejin Kim and Assary, {Rajeev S.} and Marshall, {Christopher L.} and Gosztola, {David J.} and Curtiss, {Larry A.} and Stair, {Peter C}",
year = "2012",
month = "4",
day = "2",
doi = "10.1016/j.cplett.2012.02.002",
language = "English",
volume = "531",
pages = "210--215",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

TY - JOUR

T1 - Studies of the Raman spectra of cyclic and acyclic molecules

T2 - Combination and prediction spectrum methods

AU - Kim, Taejin

AU - Assary, Rajeev S.

AU - Marshall, Christopher L.

AU - Gosztola, David J.

AU - Curtiss, Larry A.

AU - Stair, Peter C

PY - 2012/4/2

Y1 - 2012/4/2

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84862832285&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84862832285&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2012.02.002

DO - 10.1016/j.cplett.2012.02.002

M3 - Article

AN - SCOPUS:84862832285

VL - 531

SP - 210

EP - 215

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

Access to Document