Study of the Applications of Magnitudes of Energy and Charge of Molecular Orbitals to GC Retention--Esters

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Abstract
The influence of magnitudes of molecular orbitals, such as total energy, binding energy, energy of LUMO (lowest unoccupied molecular orbital) and HOMO (highest occupied molecular orbital), and charge density, as calculated by complete neglect of differential overlap (CNDO)/2, on the gas chromatographic behaviour of esters is considered. Good correlations were found between the Kovats indices of several homologous series and the total and binding energies. The charge density influences only the first two members of a series. The Klopman's formula is used to study the influence of the relative position of the carboxylic group.

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