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Quantitative in silico analysis of the selectivity of graphitic carbon synthesized by different methods
Authors:Toshihiko Hanai  Hiroshi Homma
Institution:(1) Health Research Foundation, Institut Pasteur 5F, Sakyo-ku, Kyoto 606-8225, Japan;(2) School of Pharmaceutical Sciences, Kitasato University, Minatoku, Tokyo 108-8641, Japan
Abstract:Molecular interaction energy (MI) values calculated by molecular mechanics (MM2) using a model graphitic carbon phase were used for studying the selectivity of different types of graphitic carbon columns. The MI values well correlated with logk values measured on a graphitic carbon synthesized from 100% organic materials (r = 0.961, n = 13) but not with logk values measured on a graphitic carbon synthesized using silica matrix (r = 0.558, n = 17). The latter logk values correlated well with the hydrogen bonding energy values calculated using a model silica phase (r = 0.856, n = 17). The reason for the poor correlation of the logk values measured on the latter graphitic carbon is that the silica matrix might not be completely eliminated in the production process.
Keywords:Molecular interaction  Computational chemical analysis  Graphitic carbon  Aromatic compounds  Liquid chromatography
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