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Volumn 55, Issue 17, 2017, Pages 2807-2814

Backbone rearrangement during olefin capture as the rate limiting step in molecular olefin polymerization catalysis and its effect on comonomer affinity

Author keywords

catalysis; comonomer affinity; DFT; enthalpy and entropy effects; EPR rubbers; molecular catalysts; olefin copolymerization; polyolefins; quantum chemistry

Indexed keywords

CATALYSIS; CATALYSTS; COPOLYMERIZATION; MONOMERS; OLEFINS; ORGANOMETALLICS; POLYOLEFINS; QUANTUM CHEMISTRY;

EID: 85021791415     PISSN: 0887624X     EISSN: 10990518     Source Type: Journal    
DOI: 10.1002/pola.28685     Document Type: Article
Times cited : (40)

References (100)
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    • P. D. Hustad, Science 2009, 325, 704–707;
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    • Hustad, P.D.1
  • 96
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    • This approximation should not cause significant error, as all BBRA TS are located on a plateau of the potential energy surface. See ref. 38(b) for a more detailed discussion;
    • Convergence criteria were not relaxed with the exception of propene BBRA in 5-Ti (TOLG 0.0002 instead of 0.0001). This approximation should not cause significant error, as all BBRA TS are located on a plateau of the potential energy surface. See ref. 38(b) for a more detailed discussion;
    • Convergence criteria were not relaxed with the exception of propene BBRA in 5-Ti (TOLG 0.0002 instead of 0.0001).
  • 98
    • 85024841309 scopus 로고    scopus 로고
    • As it belongs to a different class of catalysts, it is unclear whether results for this species are representative, entropy differences for BBRA/BBRA competition are lower than for insertion/insertion competition.
    • We did not include the post-metallocene 5-Ti here. As it belongs to a different class of catalysts, it is unclear whether results for this species are representative. However, entropy differences for BBRA/BBRA competition are lower than for insertion/insertion competition.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.