The conectivity index for QSPR study of gas chromatography retention index
Xiao Wang · Journal of Nanjing University · 2002
Based on the adjacent matrix, a new connectivity index \+mB was set up: \%\+mB=∑(δ\-i·δ\-j·δ\-k...)\+\{0.5\}, \+0B\% and \+1B among \+mB is defined as: \+0B=∑(δ\-i)\+\{0.5\},\+1B=∑(δ\-i·δ\-j) 0.5 . The \+0B(\+1B) values of 114 molecules of compounds are calculated. It is found that \+mB is correlated well with the retention indices RI of gas chromatography for these compounds. The linear regression equation of alkanes was set up:\; RI=25.607 3+83.856 1 \+0B-9.278 4 \+1B,R=0.996 3\; The linear regression equation of alcohols was set up:\; RI=27.013 8+130.022 9 \+0B-41.048 6 \+1B,R=0.997 6 The linear regression equation of substituted benzene was set up:\; RI=-5.088 9+22.457 5 \+0B-24.098 6 \+1B,R=0.992 8 The results demonstrate that the property of compounds can be described by molecular connectivity indices.