[Relationship study between the retention behavior on diverse gas chromatographic stationary phases and molecular structure information connectivity indices of PCDFs]

Abstract

Based on the molecular valence connectivity index, atomic characteristic value(valence delta) delta iH is defined as: delta iH = mi.Zi.(Zi-hi).(8-Ni)(hi/(2.ni))/ [4.(Li + pi).(ni-1)]. Molecular valence connectivity index n chi H (n = 1,2,...,m) of atomic characteristic are set up with the delta iH:n chi H = sigma (delta iH. delta jH. delta kH..... delta mH)-0.5 and n chi H being defined as: 1 chi H = sigma (delta iH. delta jH)-0.5, 2 chi H = sigma (delta iH. delta jH. delta kH)-0.5. The 1 chi H, 2 chi H values of 135 polychlorinated dibenzofurans (PCDFs) molecules are calculated. It is found that 1 chi H or 2 chi H or 1 chi H and 2 chi H are correlated well with the retention behavior(RI and RRT) of gas chromatography for these compounds. Twelve models, each of which is constructed by using all sample sets, with high correlation coefficient, r > 0.96, are developed for three columns (DB-5, SE-54 and OV-101). It has been demonstrated that the method possesses the advantages of easy computation and clear physical significance.