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Updated: Jun 1, 2026

Quantitative Analysis by Thermogravimetry-Mass Spectrum Analysis for Reactions with Evolved Gases
Published on: October 29, 2018
Environmental Analysis by ab Initio Quantum Mechanical Computation and Gas Chromatography/Fourier Transform Infrared
1Characterization Research Division, National Exposure Research Laboratory, U.S. Environmental Protection Agency, P.O. Box 93478, Las Vegas, Nevada 89193-3478.
Abstract:
Computational chemistry, in conjunction with gas chromatography/mass spectrometry/Fourier transform infrared spectrometry (GC/MS/FT-IR), was used to tentatively identify seven tetrachlorobutadiene (TCBD) isomers detected in an environmental sample. Computation of the TCBD infrared spectra was performed with the Gaussian quantum chemistry software. The Hartree-Fock/6-31G* level of theory was employed, with IR frequencies scaled by a standard factor of 0.89. This approach shows great promise as a means of characterizing or confirming environmental analyte identifications when standard spectra, or pure standards required to measure standard spectra, are unavailable.
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