Catalytic Mechanisms of Direct Pyrrole Synthesis via Dehydrogenative Coupling Mediated by PNP-Ir or PNN-Ru Pincer Complexes: Crucial Role of Proton-Transfer Shuttles in the PNP-Ir System

• Published in: Journal of the American Chemical Society Vol. 136; no. 13; pp. 4974 - 4991
• Main Authors: Qu, Shuanglin, Dang, Yanfeng, Song, Chunyu, Wen, Mingwei, Huang, Kuo-Wei, Wang, Zhi-Xiang
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 02.04.2014
• Subjects: amino alcohols; catalysts; dehydrogenation; geometry; hydrogen; pyrroles; thermodynamics

Kempe et al. and Milstein et al. have recently advanced the dehydrogenative coupling methodology to synthesize pyrroles from secondary alcohols (e.g., 3) and β-amino alcohols (e.g., 4), using PNP-Ir (1) and PNN-Ru (2) pincer complexes, respectively. We herein present a DFT study to characterize the...