Department of Chemistry and Biochemistry, Brigham Young University , Provo, Utah 84602, United States.
Org Lett. 2012 Jul 20;14(14):3680-3. doi: 10.1021/ol301521n. Epub 2012 Jul 10.
Density functional calculations reveal that the stability of developing metal aryl bonds in Pd(II)-acetate C-H activation transition states determines regioselectivity in arene and heteroarene compounds. This kinetic-thermodynamic connection explains the general preference for activation of the strongest C-H bond and provides the possibility for regioselectivity prediction.
密度泛函计算表明，Pd(II)-醋酸盐 C-H 活化过渡态中金属芳基键的稳定性决定了芳烃和杂芳烃化合物的区域选择性。这种动力学-热力学关系解释了优先活化最强 C-H 键的一般倾向，并为区域选择性预测提供了可能性。
