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• W4247462785 abstract "For a structurally diverse set of primary, secondary and tertiary heterocyclic amines, correlations were found between the Kováts retention indices obtained on the methyl phenyl silicone phase OV-101 and quantum chemically calculated parameters. The total energy calculated by CNDO/2 molecular orbital method was chosen as a measure of a solute's ability to participate in dispersive interactions with the stationary phase. As a measure of the solute's ability to undergo polar interactions with the stationary phase, a parameter was proposed which reflects the highest local intermolecular dipole moment. It is defined as the largest difference in electron charges between two atoms. A two-parameter regression equation was derived which describes satisfactorily the retention of structurally different polar solutes on a relatively non-polar stationary phase. Some evidence is also provided that charge-transfer complexes are formed during the separations process." @default.
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• W4247462785 date "1985-01-01" @default.
• W4247462785 modified "2023-10-17" @default.
• W4247462785 title "Quantum chemical parameters in correlation analysis of gas—liquid chromatographic retention indices of amines" @default.
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• W4247462785 doi "https://doi.org/10.1016/s0021-9673(00)90493-x" @default.
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