title: Environmental Analysis by ab Initio Quantum Mechanical Computation and Gas Chromatography/Fourier Transform Infrared Spectrometry.
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.
authors: Characterization Research Division, National Exposure Research Laboratory, U.S. Environmental Protection Agency, P.O. Box 93478, Las Vegas, Nevada 89193-3478.
authors: D F
authors: DF
authors: Gurka
authors: R
authors: R
authors: Titus
authors: K
authors: K
authors: Robins
authors: A
authors: A
authors: Wong
authors: C J
authors: CJ
authors: Wurrey
authors: J R
authors: JR
authors: Durig
authors: Z
authors: Z
authors: Shen
authors: L P
authors: LP
authors: Burkhard