The influence of the aromatic character in the gas chromatography elution order: the case of polycyclic aromatic hydrocarbons

Jorge O. Oña-Ruales, Walter B. Wilson, Federica Nalin, Lane C. Sander, Patricia Schubert-Ullrich, Stephen A. Wise

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

A link between the aromatic character of polycyclic aromatic hydrocarbons (PAHs) and gas chromatography (GC) elution order in columns with a polysiloxane backbone in the stationary phase is reported for the first time. The aromatic character was calculated using a method that combines the π-Sextet Rule and the Pauling Ring Bond Orders to allow the establishment of the location and migration of aromatic sextets in PAH structures. One GC column with a polysiloxane-like backbone (Rxi-PAH) and three GC columns with a polysiloxane backbone (DB-5, SE-52 and LC-50) were used for the analysis. According to the results of this study, within an isomer group, PAHs that contain a lower number of rings affected by the aromatic sextets tend to elute earlier than PAHs that contain a higher number of rings affected by the aromatic sextets. The PAHs that follow the calculated elution order are 88% in the Rxi-PAH column, 88% in the DB-5 column, 93% in the SE-52 column and 85% in the LC-50 column. It is expected that future analyses with other aromatic compounds in GC columns with a polysiloxane backbone in the stationary phase will follow a GC elution order that agrees with the aromatic character of the molecules.

Original languageEnglish
Pages (from-to)3533-3545
Number of pages13
JournalMolecular Physics
Volume114
Issue number23
DOIs
Publication statusPublished - Dec 1 2016
Externally publishedYes

Keywords

  • Pauling Ring Bond Order
  • Polycyclic aromatic hydrocarbons
  • aromatic character
  • gas chromatography with mass spectrometry
  • π-Sextet Rule

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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