Quantitative infrared and near-infrared gas-phase spectra for pyridine: Absolute intensities and vibrational assignments

Johnson, T. J.; Aker, P. M.; Scharko, N. K.; Williams, S. D.

doi:10.1016/j.jqsrt.2017.11.023

Title: Quantitative infrared and near-infrared gas-phase spectra for pyridine: Absolute intensities and vibrational assignments

Full Record
Other Related Research

Authors:: Johnson, T. J.; Aker, P. M.; Scharko, N. K.; Williams, S. D.

Publication Date:: 2018-02-01

Sponsoring Org.:: USDOE

OSTI Identifier:: 1549136

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Quantitative Spectroscopy and Radiative Transfer

Additional Journal Information:: Journal Name: Journal of Quantitative Spectroscopy and Radiative Transfer Journal Volume: 206 Journal Issue: C; Journal ID: ISSN 0022-4073

Publisher:: Elsevier

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Johnson, T. J., Aker, P. M., Scharko, N. K., and Williams, S. D.. Quantitative infrared and near-infrared gas-phase spectra for pyridine: Absolute intensities and vibrational assignments.  United Kingdom: N. p., 2018. 
Web.  doi:10.1016/j.jqsrt.2017.11.023.

Copy to clipboard


                    Johnson, T. J., Aker, P. M., Scharko, N. K., & Williams, S. D.. Quantitative infrared and near-infrared gas-phase spectra for pyridine: Absolute intensities and vibrational assignments.  United Kingdom.  https://doi.org/10.1016/j.jqsrt.2017.11.023

Copy to clipboard


                    Johnson, T. J., Aker, P. M., Scharko, N. K., and Williams, S. D.. Thu .  
"Quantitative infrared and near-infrared gas-phase spectra for pyridine: Absolute intensities and vibrational assignments".  United Kingdom.  https://doi.org/10.1016/j.jqsrt.2017.11.023.

Copy to clipboard


                    
@article{osti_1549136,

  title        = {Quantitative infrared and near-infrared gas-phase spectra for pyridine: Absolute intensities and vibrational assignments},

  author       = {Johnson, T. J. and Aker, P. M. and Scharko, N. K. and Williams, S. D.},

  abstractNote = {},

  doi          = {10.1016/j.jqsrt.2017.11.023},

  journal      = {Journal of Quantitative Spectroscopy and Radiative Transfer},

  number       = C,

  volume       = 206,

  place        = {United Kingdom},

  year         = {2018},

  month        = {2}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1016/j.jqsrt.2017.11.023

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 8 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Quantitative infrared and near-infrared gas-phase spectra for pyridine: Absolute intensities and vibrational assignments

Journal Article Johnson, T. J. ; Aker, P. M. ; Scharko, N. K. ; ... - Journal of Quantitative Spectroscopy and Radiative Transfer

Using vetted methods for generating quantitative absorption reference data, broadband infrared and near-infrared spectra (total range 11,000 – 600 cm-1) of pyridine vapor were recorded at 0.1 cm-1 spectral resolution, with the analyte thermostatted at 298 K and pressure-broadened to 1 atmosphere using N2 ballast gas. The quantitative spectrum is reported for the first time, and we have re-assigned some of the 27 fundamental modes. Fundamental assignments were confirmed by IR vapor phase band shapes, FT-Raman measurements and comparison with previous analyses. For the 760-Torr vapor-phase IR data several bands show resolved peaks (Q-branches). We have also assigned for themore »« less
https://doi.org/10.1016/j.jqsrt.2017.11.023
Improved assignments of the vibrational fundamental modes of ortho -, meta -, and para -xylene using gas- and liquid-phase infrared and Raman spectra combined with ab initio calculations: Quantitative gas-phase infrared spectra for detection

Journal Article Lindenmaier, Rodica ; Scharko, Nicole K. ; Tonkyn, Russell G. ; ... - Journal of Molecular Structure

Xylenes contain a blend of the ortho-, meta-, and para- isomers, and all are abundant contaminants in the ground, surface waters, and air. To better characterize xylene and to better enable its detection, we report high quality quantitative vapor-phase infrared spectra of all three isomers over the 540-6500 cm^-1 range. All fundamental vibrational modes are assigned based on these vapor-phase infrared spectra, liquid-phase infrared and Raman spectra, along with density functional theory (DFT), ab initio MP2 and high energy-accuracy compound theoretical model (W1BD) calculations. Both MP2 and DFT predict a single conformer with C_2v symmetry for ortho-xylene, and two conformersmore »« less
https://doi.org/10.1016/j.molstruc.2017.07.053
Improved assignments of the vibrational fundamental modes of ortho-, meta-, and para-xylene using gas- and liquid-phase infrared and Raman spectra combined with ab initio calculations: Quantitative gas-phase infrared spectra for detection

Journal Article Lindenmaier, Rodica ; Scharko, Nicole K. ; Tonkyn, Russell G. ; ... - Journal of Molecular Structure
Cited by 19
https://doi.org/10.1016/j.molstruc.2017.07.053
Quantitative Infrared Absorption Spectra and Vibrational Assignments of Crotonaldehyde and Methyl Vinyl Ketone Using Gas-Phase Mid-Infrared, Far-Infrared, and Liquid Raman Spectra: s-cis vs s-trans Composition Confirmed via Temperature Studies and ab Initio Methods

Journal Article Lindenmaier, Rodica ; Williams, Stephen D. ; Sams, Robert L. ; ... - Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

Methyl vinyl ketone (MVK) and crotonaldehyde are chemical isomers; both are also important species in tropospheric chemistry. We report quantitative vapor-phase infrared spectra of crotonaldehyde and MVK vapors over the 540-6500 cm-1 range. Vibrational assignments of all fundamental modes are made for both molecules based on far- and mid-infrared vapor-phase spectra, liquid Raman spectra, along with density functional theory and ab initio MP2 and high energy-accuracy compound theoretical models (W1BD). Theoretical results indicate that at room temperature the crotonaldehyde equilibrium mixture is approximately 97% s-trans and only 3% s-cis conformer. Nearly all observed bands are thus associated with the s-transmore »« less
https://doi.org/10.1021/acs.jpca.6b10872
Quantitative Infrared Intensity Studies of Vapor-Phase Glyoxal, Methylglyoxal, and 2,3-Butanedione (Diacetyl) with Vibrational Assignments

Journal Article Profeta, Luisa T. M. ; Sams, Robert L. ; Johnson, Timothy J. ; ... - Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

Glyoxal, methylglyoxal, and 2,3-butanedione (diacetyl) are all known biomass burning effluents and suspected aerosol precursors. Pressure-broadened quantitative infrared spectra of glyoxal, methylglyoxal, and diacetyl vapors covering the 520–6500 cm^–1 range are reported at 0.112 cm^–1 resolution, each with a composite spectrum derived from a minimum of 10 different sample pressures for the compound, representing some of the first quantitative intensity data for these analytes. Many vibrational assignments for methylglyoxal are reported for the first time, as are some near-IR and far-IR bands of glyoxal and diacetyl. To complete the vibrational assignments, the far-infrared spectra (25–600 cm^–1) of all three vaporsmore »« less
https://doi.org/10.1021/jp204532x

Similar Records