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.<br>

碳链构成有机化合物的骨架。这些烷基（alkyl groups）会产生多种电子效应，其中之一便是诱导效应（inductive effect）。我们近期的研究表明，与氢相比，烷基具有诱导吸电子性。本数据集显示，不同烷基的诱导效应并无显著差异。这一发现具有重要意义，因为早期化学文献中提出的诱导效应趋势常被用于解释化合物的性质与反应性。即便在较新的文献中，不同烷基仍被赋予不同的电负性数值。本数据集包含高斯09（Gaussian '09）的计算结果，展示了一系列有机分子中的原子电荷分布。代表性烷基间的计算电荷（各计算.log输出中的Hirshfeld计算电荷（Hirshfeld calculated charges））并无显著差异，因此我们可得出结论：不同烷基的诱导效应不存在差异。