Science Inventory

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

Citation:

Gurka, D., R. Titus, K. Robins, A. Wong, C. J. Wurrey, J. R. Durig, Z. Shen, AND L. Burkhard. ENVIRONMENTAL ANALYSIS BY AB INITIO QUANTUM MECHANICAL COMPUTATION AND GAS CHROMATOGRAPHY/FOURIER TRANSFORM INFRARED SPECTROMETRY. Analytical Chemistry 68(23):4221-4227, (1996).

Description:

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 performes 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.

Record Details:

Record Type: DOCUMENT (JOURNAL/PEER REVIEWED JOURNAL)
Product Published Date: 12/01/1996
Record Last Revised: 12/22/2005
Record ID: 8899

Organization:

U.S. ENVIRONMENTAL PROTECTION AGENCY

OFFICE OF RESEARCH AND DEVELOPMENT