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

Zhang, L; Zhu, Q; Gao, LZ; Yang, LL; Li, W; Li, SH; Zhu, J; Wang, W; Zeng, GX

Wang, W; Zeng, GX (corresponding author), Nanjing Univ, Inst Brain Sci, Kuang Yaming Honors Sch, Nanjing 210023, Peoples R China.; Zhu, J (corresponding author), Xiamen Univ, Coll Chem & Chem Engn, Fujian Prov Key Lab Theoret & Computat Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China.; Zhu, J (corresponding author), Xiamen Univ, Coll Chem & Chem Engn, Dept Chem, Xiamen 361005, Peoples R China.

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021; 42 (8): 552

Abstract

The Ni-B complex 1(BCF) with a facilely accessible monophosphine ((PBu3)-Bu-t) unit was theoretically designed, which was found to be more active than......

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