A Modified Distance Matrix to Distinguish Cis/Trans Isomers of Cycloalkanes
نویسندگان
چکیده
The general distance matrix D was modified to distinguish cis/trans isomers of cycloalkanes. A new topological index, VDI (±1) , was derived from the modified distance matrix (D mod) according to the calculation of VDI proposed in a previous paper. This new structural descriptor discriminates all compounds studied in this paper. The regression analysis against the boiling temperatures (t b) for 53 cis/trans isomers of cycloalkanes with VDI (±1) and other topological indices gives a high correlation coefficient (r = 0.9961) and low standard deviation (s = 3.31 ºC), which is much better than that obtained with VDI (0) .
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تاریخ انتشار 2002