Determination of Chemical Shift Sum of Alkanes DerivativesUsing MLR Method

In this paper the relationship between 13C NMR chemical shift sums with some molecules descriptors of 30 different types of alkanes and their derivatives using SPSS software and multiple linear regression model is investigated. We are examined the connection between 13C NMR chemical shift sums and topological indices carefully and it is found this property with structure-descriptors is correlated and thecorrelation between them is linear. Finally, quantitative structure-properties relationship study is allowed to us predict 13C NMR chemical shift sums of this class of alkanes and their derivatives based on Balaban, Randic indices and Volume, Minimal and Maximal Project Area descriptors. The best model in this study indicate that those structural descriptors, play an important role in effect on 13C NMR chemical shift sum of alkanes and their derivatives

کلیدواژه ها:

MLR Method ، Topological Indices ، Chemical Shift Sum