DFT study of the activation of dimethylzirconocenes by aluminium-containing activators
The participation of two and three A≡ Lewis acid sites in the formation of the catalytic particle Cp * 2ZrMe +A − for olefin polymerization reactions stabilizes it with respect to neutral precursor Cp * 2ZrMe 2 and AlMe 2X, and decreases the energy of heterolysis, i.e., complete spatial separation o...
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| Published in: | Mendeleev communications Vol. 20; no. 5; pp. 266 - 268 |
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| Language: | English |
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Elsevier B.V
01-09-2010
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| Abstract | The participation of two and three A≡ Lewis acid sites in the formation of the catalytic particle Cp
*
2ZrMe
+A
− for olefin polymerization reactions stabilizes it with respect to neutral precursor Cp
*
2ZrMe
2 and AlMe
2X, and decreases the energy of heterolysis,
i.e., complete spatial separation of the ions Cp
*
2ZrMe
+ and A
−, enhancing the catalytic activity of these particles in olefin polymerization. |
|---|---|
| AbstractList | The participation of two and three A= Lewis acid sites in the formation of the catalytic particle Cp super(*) sub(2)ZrMe super(+)A super(-) for olefin polymerization reactions stabilizes it with respect to neutral precursor Cp super(*) sub(2)ZrMe sub(2) and AlMe sub(2)X, and decreases the energy of heterolysis, i.e., complete spatial separation of the ions Cp super(*) sub(2)ZrMe super(+) and A super(-), enhancing the catalytic activity of these particles in olefin polymerization. The participation of two and three A≡ Lewis acid sites in the formation of the catalytic particle Cp * 2ZrMe +A − for olefin polymerization reactions stabilizes it with respect to neutral precursor Cp * 2ZrMe 2 and AlMe 2X, and decreases the energy of heterolysis, i.e., complete spatial separation of the ions Cp * 2ZrMe + and A −, enhancing the catalytic activity of these particles in olefin polymerization. |
| Author | Fushman, Elga A. Lalayan, Svetlana S. Ustynyuk, Leila Yu |
| Author_xml | – sequence: 1 givenname: Leila Yu surname: Ustynyuk fullname: Ustynyuk, Leila Yu email: leila_ust@mail.ru organization: Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation – sequence: 2 givenname: Elga A. surname: Fushman fullname: Fushman, Elga A. organization: N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, 119991 Moscow, Russian Federation – sequence: 3 givenname: Svetlana S. surname: Lalayan fullname: Lalayan, Svetlana S. organization: N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, 119991 Moscow, Russian Federation |
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| CitedBy_id | crossref_primary_10_1016_j_jorganchem_2011_12_005 crossref_primary_10_1002_ange_201707194 crossref_primary_10_1002_anie_201707194 |
| Cites_doi | 10.1016/j.mencom.2009.07.002 10.1063/1.464902 10.1021/om010067a 10.1016/j.progpolymsci.2003.10.003 10.1103/PhysRevLett.77.3865 10.1021/om000486s 10.1021/ja980852n 10.1021/ja002654d 10.1016/S0009-2614(97)01206-2 10.1021/ic50054a006 10.1134/S0023158406020091 10.1021/ic0482638 |
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| References | Ustynyuk, Fushman (bib0025) 2009; 19 Henrickson, Eyman (bib0045) 1967; 6 Chen, Kruper, Roof, Wilson (bib0005) 2001; 123 Perdew, Burke, Ernzerhof (bib0035) 1996; 77 Chan, Ziegler (bib0065) 2000; 24 Ustynyuk, Fushman, Razavi (bib0020) 2006; 47 Laikov (bib0030) 1997; 281 Lasserre, Derouault (bib0050) 1983; 7 Zurek, Ziegler (bib0055) 2004; 29 Ustynyuk, Fushman (bib0015) 2004; 78 Nifant’ev, Ustynyuk, Laikov (bib0070) 2001; 20 Lanza, Fragala, Marks (bib0060) 1998; 120 Cundari, Stevens (bib0040) 1993; 98 Ustynyuk, Besedin, Ustynyuk, Nifant’ev, Fushman, Lunin (bib0075) 2009; 50 Eilertsen, Støvneng (bib0010) 2005; 44 Perdew (10.1016/j.mencom.2010.09.008_bib0035) 1996; 77 Ustynyuk (10.1016/j.mencom.2010.09.008_bib0025) 2009; 19 Henrickson (10.1016/j.mencom.2010.09.008_bib0045) 1967; 6 Lasserre (10.1016/j.mencom.2010.09.008_bib0050) 1983; 7 Eilertsen (10.1016/j.mencom.2010.09.008_bib0010) 2005; 44 Cundari (10.1016/j.mencom.2010.09.008_bib0040) 1993; 98 Ustynyuk (10.1016/j.mencom.2010.09.008_bib0075) 2009; 50 Chan (10.1016/j.mencom.2010.09.008_bib0065) 2000; 24 Laikov (10.1016/j.mencom.2010.09.008_bib0030) 1997; 281 Zurek (10.1016/j.mencom.2010.09.008_bib0055) 2004; 29 Lanza (10.1016/j.mencom.2010.09.008_bib0060) 1998; 120 Nifant’ev (10.1016/j.mencom.2010.09.008_bib0070) 2001; 20 Chen (10.1016/j.mencom.2010.09.008_bib0005) 2001; 123 Ustynyuk (10.1016/j.mencom.2010.09.008_bib0015) 2004; 78 Ustynyuk (10.1016/j.mencom.2010.09.008_bib0020) 2006; 47 |
| References_xml | – volume: 123 start-page: 745 year: 2001 ident: bib0005 publication-title: J. Am. Chem. Soc. contributor: fullname: Wilson – volume: 281 start-page: 151 year: 1997 ident: bib0030 publication-title: Chem. Phys. Lett. contributor: fullname: Laikov – volume: 50 start-page: 428 year: 2009 ident: bib0075 publication-title: Vestn. Mosk. Univ., Ser. 2: Khim. contributor: fullname: Lunin – volume: 29 start-page: 107 year: 2004 ident: bib0055 publication-title: Prog. Polym. Sci. contributor: fullname: Ziegler – volume: 6 start-page: 1461 year: 1967 ident: bib0045 publication-title: Inorg. Chem. contributor: fullname: Eyman – volume: 98 start-page: 5555 year: 1993 ident: bib0040 publication-title: J. Chem. Phys. contributor: fullname: Stevens – volume: 20 start-page: 5375 year: 2001 ident: bib0070 publication-title: Organometallics contributor: fullname: Laikov – volume: 7 start-page: 659 year: 1983 ident: bib0050 publication-title: Nouv. J. Chim. contributor: fullname: Derouault – volume: 77 start-page: 3865 year: 1996 ident: bib0035 publication-title: Phys. Rev. Lett. contributor: fullname: Ernzerhof – volume: 120 start-page: 8257 year: 1998 ident: bib0060 publication-title: J. Am. Chem. Soc. contributor: fullname: Marks – volume: 19 start-page: 182 year: 2009 ident: bib0025 publication-title: Mendeleev Commun. contributor: fullname: Fushman – volume: 47 start-page: 215 year: 2006 ident: bib0020 publication-title: Kinet. Katal. contributor: fullname: Razavi – volume: 78 start-page: 1080 year: 2004 ident: bib0015 publication-title: Zh. Fiz. Khim. contributor: fullname: Fushman – volume: 44 start-page: 4843 year: 2005 ident: bib0010 publication-title: Inorg. Chem. contributor: fullname: Støvneng – volume: 24 start-page: 5182 year: 2000 ident: bib0065 publication-title: Organometallics contributor: fullname: Ziegler – volume: 19 start-page: 182 year: 2009 ident: 10.1016/j.mencom.2010.09.008_bib0025 publication-title: Mendeleev Commun. doi: 10.1016/j.mencom.2009.07.002 contributor: fullname: Ustynyuk – volume: 98 start-page: 5555 year: 1993 ident: 10.1016/j.mencom.2010.09.008_bib0040 publication-title: J. Chem. Phys. doi: 10.1063/1.464902 contributor: fullname: Cundari – volume: 20 start-page: 5375 year: 2001 ident: 10.1016/j.mencom.2010.09.008_bib0070 publication-title: Organometallics doi: 10.1021/om010067a contributor: fullname: Nifant’ev – volume: 50 start-page: 428 year: 2009 ident: 10.1016/j.mencom.2010.09.008_bib0075 publication-title: Vestn. Mosk. Univ., Ser. 2: Khim. contributor: fullname: Ustynyuk – volume: 29 start-page: 107 year: 2004 ident: 10.1016/j.mencom.2010.09.008_bib0055 publication-title: Prog. Polym. Sci. doi: 10.1016/j.progpolymsci.2003.10.003 contributor: fullname: Zurek – volume: 77 start-page: 3865 year: 1996 ident: 10.1016/j.mencom.2010.09.008_bib0035 publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.77.3865 contributor: fullname: Perdew – volume: 24 start-page: 5182 year: 2000 ident: 10.1016/j.mencom.2010.09.008_bib0065 publication-title: Organometallics doi: 10.1021/om000486s contributor: fullname: Chan – volume: 78 start-page: 1080 year: 2004 ident: 10.1016/j.mencom.2010.09.008_bib0015 publication-title: Zh. Fiz. Khim. contributor: fullname: Ustynyuk – volume: 7 start-page: 659 year: 1983 ident: 10.1016/j.mencom.2010.09.008_bib0050 publication-title: Nouv. J. Chim. contributor: fullname: Lasserre – volume: 120 start-page: 8257 year: 1998 ident: 10.1016/j.mencom.2010.09.008_bib0060 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja980852n contributor: fullname: Lanza – volume: 123 start-page: 745 year: 2001 ident: 10.1016/j.mencom.2010.09.008_bib0005 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja002654d contributor: fullname: Chen – volume: 281 start-page: 151 year: 1997 ident: 10.1016/j.mencom.2010.09.008_bib0030 publication-title: Chem. Phys. Lett. doi: 10.1016/S0009-2614(97)01206-2 contributor: fullname: Laikov – volume: 6 start-page: 1461 year: 1967 ident: 10.1016/j.mencom.2010.09.008_bib0045 publication-title: Inorg. Chem. doi: 10.1021/ic50054a006 contributor: fullname: Henrickson – volume: 47 start-page: 215 year: 2006 ident: 10.1016/j.mencom.2010.09.008_bib0020 publication-title: Kinet. Katal. doi: 10.1134/S0023158406020091 contributor: fullname: Ustynyuk – volume: 44 start-page: 4843 year: 2005 ident: 10.1016/j.mencom.2010.09.008_bib0010 publication-title: Inorg. Chem. doi: 10.1021/ic0482638 contributor: fullname: Eilertsen |
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| Snippet | The participation of two and three A≡ Lewis acid sites in the formation of the catalytic particle Cp
*
2ZrMe
+A
− for olefin polymerization reactions... The participation of two and three A= Lewis acid sites in the formation of the catalytic particle Cp super(*) sub(2)ZrMe super(+)A super(-) for olefin... |
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| StartPage | 266 |
| SubjectTerms | Activation Activation analysis Catalytic activity Energy of formation Lewis acid Olefins Polymerization Precursors |
| Title | DFT study of the activation of dimethylzirconocenes by aluminium-containing activators |
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