Premium
Rational design of the nickel‐borane complex for efficient hydrogenation of styrene
Author(s) -
Zhang Lei,
Zhu Qin,
Gao Liuzhou,
Yang Linlin,
Li Wei,
Li Shuhua,
Zhu Jun,
Wang Wei,
Zeng Guixiang
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26480
Subject(s) - borane , styrene , ligand (biochemistry) , nickel , carbene , chemistry , ammonia borane , medicinal chemistry , combinatorial chemistry , catalysis , organic chemistry , copolymer , hydrogen production , biochemistry , receptor , polymer
Abstract The Ni‐B complex 1 BCF with a facilely accessible monophosphine (P t Bu 3 ) unit was theoretically designed, which was found to be more active than that with an ambiphilic ligand for hydrogenation of styrene. Substituting P t Bu 3 with a stronger electron donating ligand N‐heterocyclic carbene largely improves the activity of the Ni‐B complex.