Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.
Org Lett. 2011 Sep 16;13(18):4802-5. doi: 10.1021/ol201830r. Epub 2011 Aug 22.
Density functional theory investigations on the mechanism of palladium acetate catalyzed direct alkoxylation of N-methoxybenzamide in methanol reveal that the key steps involve solvent-assisted N-H as well as C-H bond activations. The transition state for the critical palladium-carbon bond formation through a concerted metalation deprotonation (CMD) process leading to a palladacycle intermediate has been found to be more stable in the methanol-assisted pathway as compared to an unassisted route.
密度泛函理论研究了醋酸钯催化 N-甲氧基苯甲酰胺在甲醇中直接烷氧基化的反应机理，揭示了关键步骤包括溶剂辅助的 N-H 和 C-H 键活化。通过协同的金属化去质子化（CMD）过程形成关键的钯-碳键的过渡态，与无辅助途径相比，在甲醇辅助途径中更为稳定，导致钯环中间体的形成。
