Density Functional Study on Activation and Ion-Pair Formation in Group IV Metallocene and Related Olefin Polymerization Catalysts

1999 ◽  
Vol 18 (22) ◽  
pp. 4624-4636 ◽  
Author(s):  
Mary S. W. Chan ◽  
Kumar Vanka ◽  
Cory C. Pye ◽  
Tom Ziegler
Keyword(s):  
Density Functional ◽  
Olefin Polymerization ◽  
Ion Pair ◽  
Pair Formation ◽  
Group Iv ◽  
Functional Study ◽  
Polymerization Catalysts ◽  
Density Functional Study ◽  
Ion Pair Formation

scholarly journals Interactions in 1-ethyl-3-methyl imidazolium tetracyanoborate ion pair: Spectroscopic and density functional study

2013 ◽  
Vol 1038 ◽  
pp. 12-18 ◽  
Author(s):  
James X. Mao ◽  
Anita S. Lee ◽  
John R. Kitchin ◽  
Hunaid B. Nulwala ◽  
David R. Luebke ◽  
...  
Keyword(s):  
Density Functional ◽  
Ion Pair ◽  
Functional Study ◽  
Density Functional Study

Mechanisms for dehydrogenation and hydrogenation of N-heterocycles using PNP-pincer-supported iron catalysts: a density functional study

2016 ◽  
Vol 45 (38) ◽  
pp. 14965-14978 ◽  
Author(s):  
Boodsarin Sawatlon ◽  
Panida Surawatanawong
Keyword(s):  
Hydrogen Bonding ◽  
Density Functional ◽  
Ion Pair ◽  
Iron Catalysts ◽  
Functional Study ◽  
Density Functional Study ◽  
Agostic Interaction ◽  
Supported Iron

The bifunctionality of Fe-PNP plays a role in stabilizing the ion-pair complex in the dehydrogenation via a hydrogen bonding and a C–H agostic interaction.

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