Molecular Interactions in Chromatographic Retention: A Tool for QSRR/QSPR/QSAR Studies
Vilma Edite Fonseca Heinzen, Berenice da Silva Junkes, Carlos Alberto, Rosendo Augusto · InTech eBooks · 2012
IntroductionMolecular interactions play a fundamental role in the behavior of the chemical and physical properties of any physico-chemical system.In gas chromatography (GC) the chromatographic retention is a very complex process.It involves the interaction of molecules through multiple intermolecular forces, such as dispersion (or London forces), orientation (dipole-dipole or Keesom forces), induction (dipole-induced dipole or Debye forces), and electron donor-acceptor forces including hydrogen-bonding, leading to the partition of the solute between the gas and liquid phases (Kaliszan, 1987;Peng, 2000;Yao et al., 2002).Other factors, such as steric hindrance of substituent groups within the solute molecule, can also affect the chromatographic behavior (Fritz et al., 1979;Peng et al., 1988).It is clear that correlations between gas chromatographic retention indices (RIs) and molecular parameters provide significant information on the molecular structure, retention time and the possible mechanism of absorption and elution (Körtvélyesi et al., 2001).Several topological, geometric, electronic, and quantum chemical descriptors have been used in research on quantitative structure-property and structure-activity relationships (QSPR/QSAR) (Karelson et al.,