Quantitative in silico analysis of the selectivity of graphitic carbon synthesized by different methods

Hanai, Toshihiko; Homma, Hiroshi
January 2008
Analytical & Bioanalytical Chemistry;Jan2008, Vol. 390 Issue 1, p369
Academic Journal
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 log k values measured on a graphitic carbon synthesized from 100% organic materials ( r = 0.961, n = 13) but not with log k values measured on a graphitic carbon synthesized using silica matrix ( r = 0.558, n = 17). The latter log k 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 log k values measured on the latter graphitic carbon is that the silica matrix might not be completely eliminated in the production process.


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