C H bond dissociation enthalpies (BDEs) of seven ent-kaurane diterpenoids extracted from Croton tonkinensis Gagnep. have been investigated by using density functional theory (DFT) method. The calculations were performed at the M05-2X/6-31+G(d) level of theory. Additionally, insight into the effects of different substituents including –NH2, –OH, –NO2, –SH, –CN, –Cl, –CONH2, –CH-(CH3)2, –NHCOCH3, –OCOCH3 and –C2H5 on BDE have also been provided. | Effects of substituents on C-H bond dissociation enthalpies of ent-kaurane diterpenoids: A DFT study
