ENVIRONMENTAL-ANALYSIS BY AB-INITIO QUANTUM-MECHANICAL COMPUTATION AND GAS-CHROMATOGRAPHY FOURIER-TRANSFORM INFRARED SPECTROMETRY

Computational chemistry, in conjunction with gas chromatography/mass s pectrometry/Fourier transform infrared spectrometry (GC/MS/FT-IR), was used to tentatively identify seven tetrachlorobutadiene (TCBD) isomer s detected in an environmental sample. Computation of the TCBD infrare d spectra was performed with the Gaussian quantum chemistry software. The Hartree-Fock/6-31G level of theory was employed, with IR frequenc ies scaled by a standard factor of 0.89. This approach shows great pro mise as a means of characterizing or confirming environmental analyte identifications when standard spectra, or pure standards required to m easure standard spectra, are unavailable.