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

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

© 2021 Wiley Periodicals LLC.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 42(2021), 8 vom: 30. März, Seite 545-551
1. Verfasser: Zhang, Lei (VerfasserIn)
Weitere Verfasser: Zhu, Qin, Gao, Liuzhou, Yang, Linlin, Li, Wei, Li, Shuhua, Zhu, Jun, Wang, Wei, Zeng, Guixiang
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2021
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article H2 activation Ni-B complex density functional theory monophosphine ligand
Beschreibung
Zusammenfassung:© 2021 Wiley Periodicals LLC.
The Ni-B complex 1BCF with a facilely accessible monophosphine (Pt Bu3 ) unit was theoretically designed, which was found to be more active than that with an ambiphilic ligand for hydrogenation of styrene. Substituting Pt Bu3 with a stronger electron donating ligand N-heterocyclic carbene largely improves the activity of the Ni-B complex
Beschreibung:Date Revised 15.02.2021
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.26480