Theoretical studies of the structure and function of MAO (methylaluminoxane)

Progress in Polymer Science (Oxford)

Volumn 29, Issue 2, 2004, Pages 107-148

  Zurek, Eva ^a,b   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

Counterion; Homogeneous catalysis; Methylaluminoxane; Olefin polymerization; Theoretical computational studies

Indexed keywords

CATALYSTS; HYDROLYSIS; MOLECULAR WEIGHT DISTRIBUTION; OLEFINS; PHASE EQUILIBRIA; POLYMERIZATION; POSITIVE IONS;

COUNTERION; HOMOGENEOUS CATALYSIS; METHYLALUMINOXANE (MAO); OLEFIN POLYMERIZATION; THEORETICAL/COMPUTATIONAL STUDIES;

OLIGOMERS;

EID: 0442296280     PISSN: 00796700     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.progpolymsci.2003.10.003     Document Type: Review

References (64)

1. Angermund K., Fink G., Jensen V.R., Kleinschmidt R. Toward quantitative prediction of stereospecificity of metallocene-based catalysts for α-olefin polymerization. Chem Rev. 100:2000;1457-1470.
2. Coates G.W. Precise control of polyolefin stereochemistry using single-site metal catalysts. Chem Rev. 100:2000;1223-1252.
3. Chen E.Y.X., Marks T.J. Cocatalysts for metal-catalyzed olefin polymerization: activators, activation processes and structure-activity relationships. Chem Rev. 100:2000;1391-1434.
4. Rappé A.K., Skiff W.M., Casewit C.J. Modeling metal-catalyzed olefin polymerization. Chem Rev. 100:2000;1435-1456.
5. Coates G.W. Polymerization catalysis at the millennium: frontiers in stereoselective, metal-catalyzed polymerization. J Chem Soc - Dalton Trans. 4:2002;467-475.
6. Sinn H., Kaminsky W., Vollmer H.J., Woldt R. Angew Chem. 92:1980;396-402 Sinn H., Kaminsky W., Vollmer H.J., Woldt R. Living polymers on polymerization with extremely productive Ziegler catalysts. Angew Chem Int Ed Engl. 19:1980;390-392.
7. Sinn H., Kaminsky W., Vollmer H.J., Woldt R. Angew Chem. 92:1980;396-402 Sinn H., Kaminsky W., Vollmer H.J., Woldt R. Living polymers on polymerization with extremely productive Ziegler catalysts. Angew Chem Int Ed Engl. 19:1980;390-392.
8. Pédeutour J.N., Radhakrishnan K., Cramail H., Deffieux A. Reactivity of metallocene catalysts for olefin polymerization: influence of activator nature and structure. Macromol Rapid Commun. 22:2001;1095-1123.
9. Pasynkiewicz S. Alumoxanes: synthesis, structures, complexes and reactions. Polyhedron. 9:1990;429-453.
10. -anion. Organometallics. 2:1983;985-989.
11. n. J Am Chem Soc. 115:1993;4971-4984.
12. Harlan C.J., Mason M.R., Barron A.R. tert-Butylaluminum hydroxides and oxides: structural relationship between alkylalumoxanes and alumina gels. Organometallics. 13:1994;2957-2969.
13. Harlan C.J., Bott S.G., Barron A.R. Three-coordinate aluminum is not a prerequisite for catalytic activity in the zirconocene-alumoxane polymerization of ethylene. J Am Chem Soc. 117:1995;6465-6474.
14. 6: determination of the steric limitation of a latent Lewis acid. Organometallics. 15:1996;5514-5518.
15. Talsi E.P., Semikolenova N.V., Panchenko V.N., Sobolev A.P., Babushkin D.E., Shubin A.A., Zakharov V.A. The metallocene/methylaluminoxane catalysts formation: EPR spin probe study of Lewis acidic sites of methylaluminoxane. J Mol Catal A: Chem. 139:1999;131-137.
16. Babushkin D.E., Semikolenova N.V., Panchenko V.N., Sobolev A.P., Zakharov V.A., Talsi E.P. Multinuclear NMR investigation of methylaluminoxane. Macromol Chem Phys. 198:1997;3845-3854.
17. Sinn H. Proposals for structure and effect of methylalumoxane based on mass balances and phase separation experiments. Macromol Symp. 97:1995;27-52.
18. 13C NMR investigation of trimethylaluminium contained in methylaluminoxane cocatalyst for metallocene-based catalysts in olefin polymerization. Macromol Chem Phys. 197:1996;1537-1544.
19. Barron A.R. New method for the determination of the trialkylaluminum content in alumoxanes. Organometallics. 14:1995;3581-3583.
20. Imhoff D.W., Simeral L.S., Sangokoya S.A., Peel J.H. Characterization of methylaluminoxanes and determination of trimethylaluminum using proton NMR. Organometallics. 1998;1941-1945.
21. Tritto I., Méalares C., Sacchi M.C., Locatelli P. Methylaluminoxane: NMR analysis, cryoscopic measurements and cocatalytic ability in ethylene polymerization. Macromol Chem Phys. 198:1997;3963-3977.
22. Eilertsen J.L., Rytter E., Ystenes M. In situ FTIR spectroscopy during addition of trimethylaluminium (TMA) to methylaluminoxane (MAO) shows no formation of MAO-TMA compounds. Vib Spectrosc. 2:2000;257-264.
23. 6: hybrid tert-butylmethylalumoxanes as cocatalysts for olefin polymerization. Organometallics. 20:2001;460-467.
24. Tritto I., Donetti R., Sacchi M.C., Locatelli P., Zannoni G. Dimethylzirconocene-methylaluminoxane catalyst for olefin polymerization: NMR study of reaction equilibria. Macromolecules. 30:1997;1247-1252.
25. 2-based catalysts. Macromolecules. 32:1999;264-269.
26. 13C NMR study of the reaction equilibria and polymerization. Macromolecules. 28:1995;5358-5362.
27. 2TiMeCl/methylalumoxane systems, catalysts for olefin polymerization. Macromol Rapid Commun. 15:1994;217-223.
28. 13C NMR spectroscopic study of titanium metallocene-aluminoxane catalysts for olefin polymerizations. Macromolecules. 26:1993;7111-7115.
29. Babushkin D.E., Semikolenova N.V., Zakharov V.A., Talsi E.P. Mechanism of dimethylzirconocene activation with methylaluminoxane: NMR monitoring of intermediates at high Al/Zr ratios. Macromol Chem Phys. 201:2000;558-567.
30. Siedle A.R., Lamanna W.M., Newmark R.A., Schroepfer J.N. Mechanism of olefin polymerization by a soluble zirconium catalyst. J Mol Catal A: Chem. 128:1998;257-271.
31. Kaminsky W. New polymers by metallocene catalysis. Macromol Chem Phys. 197:1996;3907-3945.
32. Fink G., Steinmetz B., Zechlin J., Przybyla C., Tesche B. Propene polymerization with silica-supported metallocene/MAO catalysts. Chem Rev. 100:2000;1377-1390.
33. n in methylaluminoxane (MAO). A theoretical study based on a combined quantum mechanical and statistical mechanical approach. Inorg Chem. 40:2001;361-370.
34. Zurek E., Woo T.K., Firman T.K., Ziegler T. Modeling methylaluminoxane (MAO). Blom R., Follestad A., Rytter E., Tilset M., Ystenes M. Organometallic catalysts and olefin polymerization. 2001;109-123 Springer, Berlin.
35. Zakharov I.I., Zakharov V.A., Potapov A.G., Zhidomirov G.M. A DFT quantum-chemical study on the structures and active sites of polymethylaluminoxane. Macromol Theory Simul. 8:1999;272-278.
36. Luhtanen T.N.P., Linnolahti M., Pakkanen T.A. Quantum chemical studies on elementary fragments of three-coordinated methylaluminoxanes. J Organomet Chem. 648:2002;49-54.
37. Zakharov I.I., Zakharov V.A. A density functional theory (DFT) quantum-chemical approach to the real structure of poly(methylaluminoxane). Macromol Theory Simul. 10:2001;108-116.
38. Zakharov V.A., Zakharov I.I., Panchenko V.N. Structures of MAO: experimental data and molecular models according to DFT quantum-chemical simulations. Blom R., Follestad A., Rytter E., Tilset M., Ystenes M. Organometallic catalysts and olefin polymerization. 2001;63-71 Springer, Berlin.
39. Panchenko V.N., Zakharov V.A., Danilova I.G., Paukshtis E.A., Zakharov I.I., Goncharov V.G., Suknev A.P. Structure and performance of the solid methylalumoxane at temperatures 20-250 °C. Experimental and DFT calculation study. J Mol Catal, A: Chem. 174:2001;107-117.
40. Ystenes M., Eilertsen J.L., Liu J., Ott M., Rytter E., Støvneng J.A. Experimental and theoretical investigations of the structure of methylaluminoxane (MAO) cocatalysts for olefin polymerization. J Polym Sci, Part A: Polym Chem. 38:2000;3106-3127.
41. 27Al NMR with comparison to EFG tensors from ab initio molecular orbital calculations. J Am Chem Soc. 123:2001;12009-12017.
42. n found in methylaluminoxane (MAO) solution. Inorg Chem. 40:2001;3279-3292.
43. Sinn H., Schimmel I., Ott M., von Thienen N., Harder A., Hagendorf W., Heitmann B., Haupt E. Kaminsky W. Metalloorganic catalysts for synthesis and polymerization. 1999;105 Springer, Berlin.
44. Rytter E., Ystenes M., Eilertsen J.L., Ott M., Støvneng J.A., Liu J. Methylaluminoxane as a cocatalyst for olefin polymerization. Structure, reactivity and cocatalytic effect. Blom R., Follestad A., Rytter E., Tilset M., Ystenes M. Organometallic catalysts and olefin polymerization. 2001;23-36 Springer, Berlin.
45. Rytter E., Støvneng J.A., Eilertsen J.L., Ystenes M. Reactivity and acidity of alkylaluminoxanes. Organometallics. 20:2001;4466-4468.
46. Smith M.B. The monomer-dimer equilibria of liquid aluminum alkyls. III. Trimethylaluminum: the monomer-dimer equilibria of liquid and gaseous trimethylaluminum and triethylaluminum. J Organomet Chem. 46:1972;31.
47. 8O (THF). Organometallics. 21:2002;4523-4527.
48. Zurek E., Ziegler T. Toward the identification of dormant and active species in MAO (methylaluminoxane)-activated, dimethylzirconocene-catalyzed olefin polymerization. Organometallics. 21:2002;83-92.
49. 2/MAO. Macromol Theory Simul. 11:2002;352-358.
50. 2. Organometallics. 19:2000;1841-1849.
51. Xu Z., Vanka K., Firman T., Michalak A., Zurek E., Zhu C., Ziegler T. Theoretical study of the interactions between cations and anions in group IV transition-metal catalysts for single-site homogeneous olefin polymerization. Organometallics. 21:2002;2444-2453.
52. 3 and MAO. Macromolecules. 30:1997;7673-7685.
53. 2/MAO-ethyl benzoate interaction. Macromol Chem Phys. 202:2001;495-511.
54. Belelli P.G., Branda M.M., Castellani N.J. DFT studies of zirconocene/ MAO interaction. J Mol Catal A: Chem. 192:2003;9-24.
55. 2-catalyzed ethylene polymerization: further evidence for the structural assignment of active and dormant species. Faraday Discuss. 124:2003;93-109.
56. +. An experimental and theoretical investigation. Macromolecules. 31:1998;7149-7165.
57. Fusco R., Longo L., Proto A., Masi F., Garbassi F. Ethylene polymerization catalyzed by metallocene/methylaluminoxane systems: quantum-mechanical study on the role of olefin separated ion pairs (OSIP) in the polymerization mechanism. Macromol Rapid Commun. 19:1998;257-262.
58. a EHMO and MM2 study. Macromol Theory Simul. 11:2002;267-286.
59. 2. J Mol Catal A. 122:1997;51-60.
60. -. J Mol Catal, A. 148:1999;127-144.
61. Ferreira M.L., Belelli P.G., Juan A., Damiani D.E. Theoretical and experimental study of the interaction of methylaluminoxane (MAO)-low temperature treated silica: role of trimethylaluminium (TMA). Macromol Chem Phys. 201:2000;1334-1344.
62. 2 surfaces. Appl Surf Sci. 161:2000;417-425.
63. Juan A., Damiani D., Pistonesi C. Zirconocene interaction with MAO on (111) and (100) silica surfaces. Macromol Theory Simul. 9:2000;381-387.
64. 2 (111) hydrated surface. Macromol Theory Simul. 10:2001;485-490.