Matches in SemOpenAlex for { <https://semopenalex.org/work/W2565660497> ?p ?o ?g. }
- W2565660497 endingPage "4105" @default.
- W2565660497 startingPage "4099" @default.
- W2565660497 abstract "We report a molecular dynamics (MD) study on the ion pair [{N–,N,C–}HfMe][MeB(C6F5)3], which is the active species of a (pyridylamide)hafnium(IV) complex for olefin polymerization. The present simulation model system is composed of an ion pair in explicit organic solvent (heptane) with and without ethylene monomers. MD simulations revealed an active site opening (ASO) mechanism, i.e., the associative active site opening (AASO), where the counteranion dissociates from the active site associatively with the monomer coordination to the active site. AASO also explains consistently the experimental fact that the activity of the catalyst increases when the counteranion has no Me groups. Further we show that AASO is the major mechanism of ASO by using the replica exchange molecular dynamics (REMD) method. In addition, we discuss two important factors for the AASO: one is the structural condition of the ion pair, and the other is the net stabilization energy. Finally, we conclude that both the ASO and the monomer coordination should be taken into account to accurately design the behavior of the ion pair and predict the activity." @default.
- W2565660497 created "2017-01-06" @default.
- W2565660497 creator A5004653016 @default.
- W2565660497 creator A5009193987 @default.
- W2565660497 creator A5012527124 @default.
- W2565660497 creator A5021992456 @default.
- W2565660497 creator A5052323916 @default.
- W2565660497 date "2016-12-15" @default.
- W2565660497 modified "2023-09-25" @default.
- W2565660497 title "An Active Site Opening Mechanism in a (Pyridylamide)hafnium(IV) Ion Pair Catalyst: An Associative Mechanism" @default.
- W2565660497 cites W1010792290 @default.
- W2565660497 cites W1605963051 @default.
- W2565660497 cites W1964837435 @default.
- W2565660497 cites W1975532126 @default.
- W2565660497 cites W1989246295 @default.
- W2565660497 cites W1993023761 @default.
- W2565660497 cites W1999556799 @default.
- W2565660497 cites W2001834203 @default.
- W2565660497 cites W2002788226 @default.
- W2565660497 cites W2008964226 @default.
- W2565660497 cites W2010147612 @default.
- W2565660497 cites W2011987956 @default.
- W2565660497 cites W2012005461 @default.
- W2565660497 cites W2022372535 @default.
- W2565660497 cites W2023692017 @default.
- W2565660497 cites W2026185738 @default.
- W2565660497 cites W2036389903 @default.
- W2565660497 cites W2039450143 @default.
- W2565660497 cites W2040809566 @default.
- W2565660497 cites W2051874269 @default.
- W2565660497 cites W2052814100 @default.
- W2565660497 cites W2058337088 @default.
- W2565660497 cites W2058506610 @default.
- W2565660497 cites W2059879377 @default.
- W2565660497 cites W2063262861 @default.
- W2565660497 cites W2066095450 @default.
- W2565660497 cites W2067202586 @default.
- W2565660497 cites W2094783956 @default.
- W2565660497 cites W2102537419 @default.
- W2565660497 cites W2107029002 @default.
- W2565660497 cites W2147993766 @default.
- W2565660497 cites W2150697053 @default.
- W2565660497 cites W2153900045 @default.
- W2565660497 cites W2323315646 @default.
- W2565660497 cites W2329876742 @default.
- W2565660497 cites W2330984627 @default.
- W2565660497 cites W2480151819 @default.
- W2565660497 cites W2950140863 @default.
- W2565660497 cites W3099415224 @default.
- W2565660497 cites W4234823691 @default.
- W2565660497 cites W4237026547 @default.
- W2565660497 cites W4250155229 @default.
- W2565660497 doi "https://doi.org/10.1021/acs.organomet.6b00804" @default.
- W2565660497 hasPublicationYear "2016" @default.
- W2565660497 type Work @default.
- W2565660497 sameAs 2565660497 @default.
- W2565660497 citedByCount "15" @default.
- W2565660497 countsByYear W25656604972017 @default.
- W2565660497 countsByYear W25656604972018 @default.
- W2565660497 countsByYear W25656604972019 @default.
- W2565660497 countsByYear W25656604972020 @default.
- W2565660497 countsByYear W25656604972021 @default.
- W2565660497 countsByYear W25656604972022 @default.
- W2565660497 countsByYear W25656604972023 @default.
- W2565660497 crossrefType "journal-article" @default.
- W2565660497 hasAuthorship W2565660497A5004653016 @default.
- W2565660497 hasAuthorship W2565660497A5009193987 @default.
- W2565660497 hasAuthorship W2565660497A5012527124 @default.
- W2565660497 hasAuthorship W2565660497A5021992456 @default.
- W2565660497 hasAuthorship W2565660497A5052323916 @default.
- W2565660497 hasConcept C145148216 @default.
- W2565660497 hasConcept C147597530 @default.
- W2565660497 hasConcept C161790260 @default.
- W2565660497 hasConcept C166940927 @default.
- W2565660497 hasConcept C178790620 @default.
- W2565660497 hasConcept C185592680 @default.
- W2565660497 hasConcept C2780471494 @default.
- W2565660497 hasConcept C41183919 @default.
- W2565660497 hasConcept C44228677 @default.
- W2565660497 hasConcept C49152291 @default.
- W2565660497 hasConcept C51886252 @default.
- W2565660497 hasConcept C521977710 @default.
- W2565660497 hasConcept C59593255 @default.
- W2565660497 hasConcept C71240020 @default.
- W2565660497 hasConceptScore W2565660497C145148216 @default.
- W2565660497 hasConceptScore W2565660497C147597530 @default.
- W2565660497 hasConceptScore W2565660497C161790260 @default.
- W2565660497 hasConceptScore W2565660497C166940927 @default.
- W2565660497 hasConceptScore W2565660497C178790620 @default.
- W2565660497 hasConceptScore W2565660497C185592680 @default.
- W2565660497 hasConceptScore W2565660497C2780471494 @default.
- W2565660497 hasConceptScore W2565660497C41183919 @default.
- W2565660497 hasConceptScore W2565660497C44228677 @default.
- W2565660497 hasConceptScore W2565660497C49152291 @default.
- W2565660497 hasConceptScore W2565660497C51886252 @default.
- W2565660497 hasConceptScore W2565660497C521977710 @default.
- W2565660497 hasConceptScore W2565660497C59593255 @default.
- W2565660497 hasConceptScore W2565660497C71240020 @default.