The catalytic performance of (ZrO)_n (n = 1–4, 12) clusters for Suzuki–Miyaura cross-coupling: a DFT study

Abstract

The Suzuki–Miyaura cross-coupling reaction catalyzed by (ZrO)n (n = 1–4, and 12) clusters has been systematically studied by density functional theory to reveal their catalytic performance for C–C coupling reactions.