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采用密度泛函理论、耦合簇理论和过渡态理论,构建了无膦酸的钴催化烯烃氢甲酰化和氢化动力学的计算模型。该模型与实验结果非常吻合,并能够确定影响催化选择性和速率的因素。转换速率主要由烯烃配位步骤决定。
Rush等人(星期四)研究了这个问题。
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