chance to develop new catalytic systems before empirical studies were undertaken. Then the iridium-catalyzed domino hydroformylation/reduction of olefins to alcohols under water–gas shift reaction conditions was studied as an example. Two different ligands (L1 and L10) applied at the same time improved alcohol yields and verified the computational model.
计划:烯烃已通过使用
铱催化剂和两种
配体的协同作用进行羟甲基化。DFT 计算为在进行实证研究之前开发新的催化系统提供了机会。然后以
铱催化的多米诺加氢甲酰化/烯烃在
水煤气变换反应条件下还原为醇为例进行了研究。同时应用两种不同的
配体(L1和L10)提高了
酒精产量并验证了计算模型。