Application of two methods of calculation of solvation descriptor L to estimate C5 -C7 alkenes retention.
作者： Štěpán Jirkal , Jiří G.K. Ševčík
关键词: Computational chemistry 、 Cis–trans isomerism 、 Squalane 、 Chemistry 、 Molecule 、 Solvation
摘要: The solvation descriptor L for 59 isomers of all C5 -C7 alkenes was calculated using two methods based on additive contributions particular fragments in the molecule by method Havelec and Sevcik Platts Butina. These descriptors were used to estimate gas chromatography retention squalane polydimethylsiloxane stationary phases. described better Platts-Butina method. Modification Havelec-Sevcik omitting contribution interaction cis led a substantial improvement estimation ability model. modified found be preferable compared A more comprehensive description achieved inclusion an additional E. This model with E yielded single descriptor.
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