Predicting retention indices of aliphatic hydrocarbons on stationary phases modified with metallocyclams using quantitative structure-retention relationships
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Patryk Bielecki
und
Wiesław Wasiak
Abstract
The quantitative structure-retention relationship (QSRR) was used to predict Kováts retention indices of forty-three volatile olefins on the chemically bonded stationary phase, containing 1,4,8,11-tetraazacycloteradecane (cyclam) complexes of copper(II) chloride. Retention indices were correlated with eleven descriptors derived from structures of olefins optimised using the molecular mechanics force field calculations (MM2). Descriptors were generated with the use of quantitative structure-activity relationships (QSAR), semi-empirical Austin Model 1 methods (AM1), and obtained from physicochemical databases. Five well-correlated models were built, with predictive coefficients of determination (R 2) values of 0.993 and 0.995. The dielectric energy (DE) descriptor was identified as being as important as the polarizability (P) descriptor in the process of separation of unsaturated olefins on stationary phases containing metal complexes. The DE index proved to be decisive in distinguishing between the geometric cis and trans isomers of the tested compounds.
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© 2010 Institute of Chemistry, Slovak Academy of Sciences
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Artikel in diesem Heft
- Mechanisms controlling lipid accumulation and polyunsaturated fatty acid synthesis in oleaginous fungi
- Predicting retention indices of aliphatic hydrocarbons on stationary phases modified with metallocyclams using quantitative structure-retention relationships
- New SPME fibre for analysis of mequinol emitted from DVDs
- Continuous production of citric acid from raw glycerol by Yarrowia lipolytica in cell recycle cultivation
- Enhancing the production of gamma-linolenic acid in Hansenula polymorpha by fed-batch fermentation using response surface methodology
- Process characteristics for a gas—liquid system agitated in a vessel equipped with a turbine impeller and tubular baffles
- Kinetic study of pyrolysis of waste water treatment plant sludge
- Transport phenomena in an agitated vessel with an eccentrically located impeller
- Membrane extraction of 1-phenylethanol from fermentation solution
- Theoretical study on transesterification in a combined process consisting of a reactive distillation column and a pervaporation unit
- Wall effects on terminal falling velocity of spherical particles moving in a Carreau model fluid
- The effect of the physical properties of the liquid phase on the gas-liquid mass transfer coefficient in two- and three-phase agitated systems
- Effectiveness of nitric oxide ozonation
- Modelling of nanocrystalline iron nitriding process — influence of specific surface area
- Effect of CeO2 and Sb2O3 on the phase transformation and optical properties of photostable titanium dioxide
- Carnauba wax microparticles produced by melt dispersion technique
- Complexation studies of 3-substituted β-diketones with selected d- and f-metal ions
- Influence of the solvent donor number on the O/W partition ratio of Cu(II) complexes of 1,2-dialkylimidazoles
- Continuous dialysis of sulphuric acid in the presence of zinc sulphate
- Differences in affinity of arylstilbazolium derivatives to tetraplex structures
- Fast ferritin immunoassay on PDMS microchips
