title: Quantum chemical calculations of infrared spectra for the identification of unknown compounds by GC/FTIR/MS in exobiological simulation experiments.
abstract: Gas chromatography/Fourier transform IR spectroscopy/mass spectrometry (GC/FTIR/MS) is a powerful tool for the separation and unambiguous identification of complex mixtures of organic compounds, where the use of two kinds of spectra allows to significantly increase identification reliability. The simplest situation is when acquired spectra can be found in IR and MS databases, or appropriate standards are available; but this is not always the case. Some simulation experiments related to the origins of life and exobiology (e.g., simulation of amino acid pyrolysis during atmospheric entry of space bodies) can be a typical example when one encounters with numerous unknown compounds. To assist their identification by GC/FTIR/MS, recently we suggested quantum chemical calculations of infrared spectra in order to compare them to IR spectra acquired experimentally. The present work summarizes the results obtained by semi-empirical and ab initio methods, discusses their advantages and limitations, considering as test compounds some cyclic amides and amidines derived from amino acids, saturated and unsaturated nitriles (including those of interest for the Titan atmospheric chemistry), acetylenes and some other nitrogen compounds.
authors.affiliation: Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Circuito Exterior C.U., A. Postal 70-543, 04510 Mexico D.F., Mexico. basiuk@nuclecu.unam.mx
authors.forename: V A
authors.initials: VA
authors.lastname: Basiuk
mesh_terms: D000596:Amino Acids / Q000032:analysis; D001272:Atmosphere / Q000737:chemistry; D002849:Chromatography, Gas / Q000295:instrumentation*; D018559:Exobiology / Q000295:instrumentation*; D005118:Extraterrestrial Environment; D008401:Gas Chromatography-Mass Spectrometry / Q000295:instrumentation*; D009570:Nitriles / Q000032:analysis; D011789:Quantum Theory; D018539:Saturn; D017550:Spectroscopy, Fourier Transform Infrared / Q000295:instrumentation*
chemical_list: D000596:Amino Acids; D009570:Nitriles