Alkyl group inductive effect trends data

Carbon chains form the backbone of organic compounds. These alkyl groups exert a range of electronic effects, one of which is inductive.

We recently showed that alkyl groups are inductively electron-withdrawing compared to hydrogen. The current dataset shows that different alkyl groups do not exert significantly different inductive effects. This is significant, since the older chemical literature assigns trends in inductive effects that are then used to explain properties and reactivity of compounds. Even in the more recent literature, different electronegativity values are assigned to different alkyl groups.

This dataset contains the results of Gaussian '09 calculations that show the charges on atoms in a range of organic molecules. The calculated charges do not differ significantly between the representative alkyl groups (Hirshfeld calculated charges in the .log output from each calculation) such that we would conclude that there is no difference in inductive effect between the alkyl groups.