Rational design of the nickel‐borane complex for efficient hydrogenation of styrene
Submitted by Jun Zhu on Sun, 01/10/2021 - 10:24
Lei Zhang, Qin Zhu, Liuzhou Gao, Linlin Yang, Wei Li, Shuhua Li, Jun Zhu, Wei Wang, Guixiang Zeng
J. Comput. Chem.
The Ni‐B complex 1BCF with a facilely accessible monophosphine (PtBu3) unit was theoretically designed, which was found to be more active than that with an ambiphilic ligand for hydrogenation of styrene. Substituting PtBu3 with a stronger electron donating ligand N‐heterocyclic carbene largely improves the activity of the Ni‐B complex.