Computational Assessment of Counterion Effect of Borate Anions on Ethylene Polymerization by Zirconocene and Hafnocene Catalysts
Sign Up to like & getrecommendations! Published in 2020 at "Organometallics"
DOI: 10.1021/acs.organomet.0c00133
Abstract: The olefin polymerization performance of metallocene catalysts strongly depends on the nature of the counteranion provided by the activator system. The relative effect of two borate anions [B(C6F5)... read more here.
Keywords: polymerization; computational assessment; assessment counterion; effect ... See more keywords
QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12)
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DOI: 10.1134/s0036023619140031
Abstract: This theoretical study focused on the structure of mono-hydroxy derivatives of closo-borate anions and nature of bonding interactions in these species. DFT calculations at the ωB97X-D3/6-31++G(d,p) level of theory have been performed and B–B, B–H,… read more here.
Keywords: hydroxy derivatives; closo borate; anions bnhn; borate anions ... See more keywords
Fluorinated Boron-Based Anions for Higher Voltage Li Metal Battery Electrolytes
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DOI: 10.3390/nano11092391
Abstract: Lithium metal batteries (LMBs) require an electrolyte with high ionic conductivity as well as high thermal and electrochemical stability that can maintain a stable solid electrolyte interphase (SEI) layer on the lithium metal anode surface.… read more here.
Keywords: voltage; fluorinated boron; borate anions; stability ... See more keywords