Elliott Mark C, Hughes Colan E, Knowles Peter J, Ward Benjamin D
School of Chemistry, Cardiff University Park Place Cardiff CF10 3AT UK
RSC Adv. 2025 Jun 25;15(27):21780-21784. doi: 10.1039/d5ra03716f. eCollection 2025 Jun 23.
We find there to be no significant difference between the inductive effects of four representative alkyl groups as determined by Hirshfeld charge analysis. The use of alkyl group electronegativity values shows no meaningful correlation with the electron-withdrawing/donating ability of the alkyl groups. The C NMR chemical shift diverges significantly from the calculated Hirshfeld charges, and we consider the latter to be a more reliable indicator of charge distribution.
我们发现，通过赫什菲尔德电荷分析确定的四个代表性烷基的诱导效应之间没有显著差异。使用烷基电负性值显示与烷基的吸电子/供电子能力没有有意义的相关性。碳核磁共振化学位移与计算出的赫什菲尔德电荷有显著差异，我们认为后者是电荷分布更可靠的指标。
