Rational design of the nickel‐borane complex for efficient hydrogenation of styrene

Authors: 
Lei Zhang, Qin Zhu, Liuzhou Gao, Linlin Yang, Wei Li, Shuhua Li, Jun Zhu, Wei Wang, Guixiang Zeng
Journal: 
J. Comput. Chem.
Year: 
2021
Volume: 
42
FirstPage-LastPage: 
Early View
TOC: 
Abstract: 

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.

https://onlinelibrary.wiley.com/doi/10.1002/jcc.26480

Doi: 
10.1002/jcc.26480