title: Quantitative in silico analysis of the selectivity of graphitic carbon synthesized by different methods.
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.
authors.affiliation: Health Research Foundation, Institut Pasteur 5F, Sakyo-ku, Kyoto, 606-8225, Japan. thanai@attglobal.net
authors.forename: Toshihiko
authors.initials: T
authors.lastname: Hanai
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Homma
mesh_terms: D000327:Adsorption; D002244:Carbon / Q000737:chemistry*; D006108:Graphite / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D019800:Phenol / Q000737:chemistry; D012821:Silanes / Q000737:chemistry; D012822:Silicon Dioxide / Q000032:analysis*
chemical_list: D012821:Silanes; C082343:silanol; D019800:Phenol; D002244:Carbon; D012822:Silicon Dioxide; D006108:Graphite