Matches in SemOpenAlex for { <https://semopenalex.org/work/W2046248045> ?p ?o ?g. }
- W2046248045 endingPage "7829" @default.
- W2046248045 startingPage "7815" @default.
- W2046248045 abstract "A number of proposed models of the active sites in TiCl4/MgCl2 heterogeneous Ziegler−Natta catalysts are examined using density functional methods. Using a number of different models for the surface, the sites formed when unreduced TiCl4 is adsorbed onto MgCl2 are predicted to be unstable. In contrast, TiCl3 and TiCl2 are found to bind strongly to MgCl2. Alternative models of the surface where one or all of the Mg atoms is replaced with Ti(II) give larger binding energies for TiCl4. Each step of the ethylene polymerization reaction is considered for each of the site models that are expected to be active. Two possible termination mechanisms, chain transfer to the monomer and β-hydrogen elimination, are also examined. The sites formed from TiCl4 bind ethylene more weakly than those formed from TiCl3. No particular trends with respect to the type of site are found for the barrier to insertion, but the direction of approach of the ethylene molecule is important. The β-hydrogen elimination termination mechanism is predicted to be much less important than chain transfer to the monomer. From a comparison of ethylene insertion and termination barriers, the TiCl3-based sites on the TiCl2 surface and the TiCl3-based Corradini site on MgCl2 are shown to be very poor catalysts while the others, in particular the TiCl3-based edge site on MgCl2, appear to be more promising models of the actual active sites." @default.
- W2046248045 created "2016-06-24" @default.
- W2046248045 creator A5004025538 @default.
- W2046248045 creator A5038188328 @default.
- W2046248045 creator A5050577599 @default.
- W2046248045 date "2002-08-30" @default.
- W2046248045 modified "2023-10-03" @default.
- W2046248045 title "A Density Functional Embedded Cluster Study of Proposed Active Sites in Heterogeneous Ziegler−Natta Catalysts" @default.
- W2046248045 cites W1587853569 @default.
- W2046248045 cites W1910721529 @default.
- W2046248045 cites W1963876808 @default.
- W2046248045 cites W1968481715 @default.
- W2046248045 cites W1970127494 @default.
- W2046248045 cites W1976194729 @default.
- W2046248045 cites W1979728528 @default.
- W2046248045 cites W1983514111 @default.
- W2046248045 cites W1990661556 @default.
- W2046248045 cites W1991134885 @default.
- W2046248045 cites W1993774897 @default.
- W2046248045 cites W1998799989 @default.
- W2046248045 cites W2000960583 @default.
- W2046248045 cites W2003162132 @default.
- W2046248045 cites W2007125580 @default.
- W2046248045 cites W2010098210 @default.
- W2046248045 cites W2010781766 @default.
- W2046248045 cites W2011141511 @default.
- W2046248045 cites W2014834359 @default.
- W2046248045 cites W2023599681 @default.
- W2046248045 cites W2023679860 @default.
- W2046248045 cites W2025820638 @default.
- W2046248045 cites W2026763627 @default.
- W2046248045 cites W2029821629 @default.
- W2046248045 cites W2030687437 @default.
- W2046248045 cites W2030971064 @default.
- W2046248045 cites W2034235233 @default.
- W2046248045 cites W2034329598 @default.
- W2046248045 cites W2037517160 @default.
- W2046248045 cites W2038533471 @default.
- W2046248045 cites W2040014948 @default.
- W2046248045 cites W2046001409 @default.
- W2046248045 cites W2048979429 @default.
- W2046248045 cites W2051995120 @default.
- W2046248045 cites W2055230539 @default.
- W2046248045 cites W2055488875 @default.
- W2046248045 cites W2056284634 @default.
- W2046248045 cites W2059476722 @default.
- W2046248045 cites W2062677526 @default.
- W2046248045 cites W2069003199 @default.
- W2046248045 cites W2069610237 @default.
- W2046248045 cites W2070696959 @default.
- W2046248045 cites W2073805529 @default.
- W2046248045 cites W2075322070 @default.
- W2046248045 cites W2076538223 @default.
- W2046248045 cites W2077703017 @default.
- W2046248045 cites W2082384784 @default.
- W2046248045 cites W2085666241 @default.
- W2046248045 cites W2086957099 @default.
- W2046248045 cites W2089732343 @default.
- W2046248045 cites W2089954957 @default.
- W2046248045 cites W2131808026 @default.
- W2046248045 cites W2150345533 @default.
- W2046248045 cites W2154205329 @default.
- W2046248045 cites W2154497834 @default.
- W2046248045 cites W2161239029 @default.
- W2046248045 cites W2163311472 @default.
- W2046248045 cites W2190167921 @default.
- W2046248045 cites W91207049 @default.
- W2046248045 doi "https://doi.org/10.1021/ma0204554" @default.
- W2046248045 hasPublicationYear "2002" @default.
- W2046248045 type Work @default.
- W2046248045 sameAs 2046248045 @default.
- W2046248045 citedByCount "104" @default.
- W2046248045 countsByYear W20462480452012 @default.
- W2046248045 countsByYear W20462480452013 @default.
- W2046248045 countsByYear W20462480452014 @default.
- W2046248045 countsByYear W20462480452015 @default.
- W2046248045 countsByYear W20462480452016 @default.
- W2046248045 countsByYear W20462480452017 @default.
- W2046248045 countsByYear W20462480452018 @default.
- W2046248045 countsByYear W20462480452019 @default.
- W2046248045 countsByYear W20462480452020 @default.
- W2046248045 countsByYear W20462480452021 @default.
- W2046248045 countsByYear W20462480452022 @default.
- W2046248045 countsByYear W20462480452023 @default.
- W2046248045 crossrefType "journal-article" @default.
- W2046248045 hasAuthorship W2046248045A5004025538 @default.
- W2046248045 hasAuthorship W2046248045A5038188328 @default.
- W2046248045 hasAuthorship W2046248045A5050577599 @default.
- W2046248045 hasConcept C147789679 @default.
- W2046248045 hasConcept C150394285 @default.
- W2046248045 hasConcept C161790260 @default.
- W2046248045 hasConcept C166940927 @default.
- W2046248045 hasConcept C178790620 @default.
- W2046248045 hasConcept C185592680 @default.
- W2046248045 hasConcept C188027245 @default.
- W2046248045 hasConcept C2776233566 @default.
- W2046248045 hasConcept C2778597550 @default.
- W2046248045 hasConcept C2780654073 @default.