Computational analysis of 47/49ti NMR shifts and electric field gradient tensors of half-titanocene complexes: Structure-bonding-property relationships

Chemistry - A European Journal

Volumn 19, Issue 36, 2013, Pages 12018-12033

  Srebro, Monika ^a,b   Autschbach, Jochen ^b  

^a JAGIELLONIAN UNIVERSITY   (Poland)

^b UNIVERSITY AT BUFFALO   (United States)

Author keywords

density functional calculations; localized molecular orbital analysis; NMR spectroscopy; polymerization catalysts; titanium

Indexed keywords

COMPUTATIONAL ANALYSIS; COMPUTATIONAL MODEL; ELECTRIC FIELD GRADIENT TENSORS; ELECTRIC FIELD GRADIENTS; INTERMOLECULAR INTERACTIONS; LOCALIZED MOLECULAR ORBITALS; POLYMERIZATION CATALYSTS; QUANTUM-CHEMICAL CALCULATION;

CATALYSTS; CHLORINE COMPOUNDS; COMPUTATIONAL METHODS; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; LIGANDS; MOLECULAR ORBITALS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POLYMERIZATION; SHIELDING; TENSORS; TITANIUM;

CHEMICAL BONDS;

EID: 84883253165     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201301301     Document Type: Article

References (104)

1. EuPC, EPRO, EuPR, PlasticsEurope Plastics-the Facts 2012. An analysis of European plastics production, demand and waste data for 2011. Available at www.plasticseurope.org.
2. K. Nomura, J. Liu, S. Padmanabhan, B. Kitiyanan, J. Mol. Catal. A 2007, 267, 1-29.
3. K. Nomura, Dalton Trans. 2009, 8811-8823.
4. K. Nomura, J. Liu, Dalton Trans. 2011, 40, 7666-7682.
5. J. C. Stevens, Stud. Surf. Sci. Catal. 1994, 89, 277-284.
6. J. C. Stevens, Stud. Surf. Sci. Catal. 1996, 101, 11-20.
7. H. Hanaoka, T. Hino, M. Nabika, T. Kohno, K. Yanagi, Y. Oda, A. Imai, K. Mashima, J. Organomet. Chem. 2007, 692, 4717-4724.
8. K. Nomura, K. Fujita, M. Fujiki, Catal. Commun. 2004, 5, 413-417.
9. D. W. Stephan, J. C. Stewart, F. Guérin, R. E. v. H. Spence, W. Xu, D. G. Harrison, Organometallics 1999, 18, 1116-1118.
10. K. Nomura, N. Naga, M. Miki, K. Yanagi, Macromolecules 1998, 31, 7588-7597.
11. K. Nomura, N. Naga, M. Miki, K. Yanagi, A. Imai, Organometallics 1998, 17, 2152-2154.
12. K. Phomphrai, A. E. Fenwick, S. Sharma, P. E. Fanwick, J. M. Caruthers, W. N. Delgass, M. M. Abu-Omar, I. P. Rothwell, Organometallics 2006, 25, 214-220.
13. T. Kim, S. Kim, B. Kim, J. S. Hahn, M. Ok, J. H. Song, D. Shin, J. Ko, M. Cheong, J. Kim, H. Won, M. Mitoraj, M. Srebro, A. Michalak, S. O. Kang, Macromolecules 2009, 42, 6932-6943.
14. T. Kim, S. Kim, B. Kim, H. Son, J. S. Hahn, M. Cheong, M. Mitoraj, M. Srebro, ł. Piékoś, A. Michalak, S. O. Kang, Chem. Eur. J. 2010, 16, 5630-5644.
15. G. G. Hlatky, Coord. Chem. Rev. 2000, 199, 235-329.
16. W. Kaminsky, A. Laban, Appl. Catal. A 2001, 222, 47-61.
17. J. R. Severn, J. C. Chadwick, R. Duchateau, N. Friederichs, Chem. Rev. 2005, 105, 4073-4147.
18. Tailor-Made Polymers: Via Immobilization of Alpha-Olefin Polymerization Catalysts (Eds.:, J. Severn, J. C. Chadwick,), Wiley-VCH, Weinheim (Germany), 2008.
19. "Stereospecific α-Olefin Polymerization with Heterogeneous Catalysts": J. Severn, R. L. Jones, in Handbook of Transition Metal Polymerization Catalysts (Eds.:, R. Hoff, R. T. Mathers,), Wiley, New Jersey (USA), 2010, pp. 157-230.
20. "Solid-State NMR Spectroscopy": A. E. Aliev, R. V. Law, in Nuclear Magnetic Resonance, Volume 37 (Ed.:, G. A. Webb,), The Royal Society of Chemistry, Cambridge (UK), 2008, pp. 208-256.
21. F. Blanc, C. Copéret, A. Lesage, L. Emsley, Chem. Soc. Rev. 2008, 37, 518-526.
22. A. Lesage, Phys. Chem. Chem. Phys. 2009, 11, 6876-6891.
23. S. E. Ashbrook, Phys. Chem. Chem. Phys. 2009, 11, 6892-6905.
24. S. Bai, W. Wang, C. Dybowski, Anal. Chem. 2010, 82, 4917-4924.
25. J. V. Hanna, M. E. Smith, Solid State Nucl. Magn. Reson. 2010, 38, 1-18.
26. M. Renault, A. Cukkemane, M. Baldus, Angew. Chem. 2010, 122, 8524-8535
27. Angew. Chem. Int. Ed. 2010, 49, 8346-8357.
28. A. Borisov, P. Hazendonk, P. Hayes, J. Inorg. Organomet. Polym. Mater. 2010, 20, 183-212.
29. V. I. Bakhmutov, Chem. Rev. 2011, 111, 530-562.
30. W. Zhang, S. Xu, X. Han, X. Bao, Chem. Soc. Rev. 2012, 41, 192-210.
31. J. C. Facelli, Concepts Magn. Reson. Part A 2004, 20, 42-69.
32. S. E. Ashbrook, M. J. Duer, Concepts Magn. Reson. Part A 2006, 28A, 183-248.
33. "Tensor Interplay": D. L. Bryce, in NMR Crystallography (Eds.:, R. K. Harris, R. E. Wasylishen, M. J. Duer,), Wiley, Chichester (UK), 2009, pp. 289-301.
34. C. M. Widdifield, R. W. Schurko, Concepts Magn. Reson. Part A 2009, 34A, 91-123.
35. J. Autschbach, S. Zheng, R. W. Schurko, Concepts Magn. Reson. A 2010, 36A, 84-126.
36. R. N. Kerber, A. Kermagoret, E. Callens, P. Florian, D. Massiot, A. Lesage, C. Copéret, F. Delbecq, X. Rozanska, P. Sautet, J. Am. Chem. Soc. 2012, 134, 6767-6775.
37. N. Merle, J. Trébosc, A. Baudouin, I. D. Rosal, L. Maron, K. Szeto, M. Genelot, A. Mortreux, M. Taoufik, L. Delevoye, R. M. Gauvin, J. Am. Chem. Soc. 2012, 134, 9263-9275.
38. R. G. Kidd, R. W. Matthews, H. G. Spinney, J. Am. Chem. Soc. 1972, 94, 6686-6689.
39. N. Hao, B. G. Sayer, G. Dénès, D. G. Bickley, C. Detellier, M. J. McGlinchey, J. Magn. Reson. 1982, 50, 50-63.
40. A. Dormond, M. Fauconet, J. Leblanc, C. Moise, Polyhedron 1984, 3, 897-900.
41. M. J. McGlinchey, D. G. Bickley, Polyhedron 1985, 4, 1147-1148.
42. K. M. Chi, S. R. Frerichs, S. B. Philson, J. E. Ellis, J. Am. Chem. Soc. 1988, 110, 303-304.
43. P. R. Traill, C. G. Young, J. Magn. Reson. 1990, 90, 551-556.
44. S. Berger, W. Bock, C. F. Marth, B. Raguse, M. T. Reetz, Magn. Reson. Chem. 1990, 28, 559-560.
45. A. Hafner, J. Okuda, Organometallics 1993, 12, 949-950.
46. A. Foris, Magn. Reson. Chem. 2000, 38, 1044-1046.
47. M. Erben, A. Rů?zička, M. Picka, I. Pavlík, Magn. Reson. Chem. 2004, 42, 414-417.
48. C. E. Forbes, W. B. Hammond, N. E. Cipollini, J. F. Lynch, J. Chem. Soc. Chem. Commun. 1987, 433-436.
49. S. F. Dec, M. F. Davis, G. E. Maciel, C. E. Bronnimann, J. J. Fitzgerald, S. S. Han, Inorg. Chem. 1993, 32, 955-959.
50. T. J. Bastow, C. T. Forwood, M. A. Gibson, M. E. Smith, Phys. Rev. B 1998, 58, 2988-2997.
51. T. Bastow, M. Gibson, C. Forwood, Solid State Nucl. Magn. Reson. 1998, 12, 201-209.
52. T. J. Bastow, H. J. Whitfield, Chem. Mater. 1999, 11, 3518-3520.
53. C. Gervais, M. E. Smith, A. Pottier, J.-P. Jolivet, F. Babonneau, Chem. Mater. 2001, 13, 462-467.
54. T. Bastow, H. Whitfield, Solid State Commun. 2001, 117, 483-488.
55. D. Padro, V. Jennings, M. E. Smith, R. Hoppe, P. A. Thomas, R. Dupree, J. Phys. Chem. B 2002, 106, 13176-13185.
56. S. Ganapathy, K. Gore, R. Kumar, J.-P. Amoureux, Solid State Nucl. Magn. Reson. 2003, 24, 184-195.
57. J. Zhu, N. Trefiak, T. K. Woo, Y. Huang, J. Phys. Chem. C 2009, 113, 10029-10037.
58. R. Ballesteros, M. Fajardo, I. Sierra, C. Force, I. del Hierro, Langmuir 2009, 25, 12706-12712.
59. A. J. Rossini, I. Hung, R. W. Schurko, J. Phys. Chem. Lett. 2010, 1, 2989-2998.
60. P. Pyykkö, Mol. Phys. 2008, 106, 1965-1974.
61. TURBOMOLE V5.7.1 2005, Quantum Chemistry Group, University of Karlsruhe, Germany.
62. R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165-169.
63. A. D. Becke, Phys. Rev. A 1988, 38, 3098-3100.
64. J. P. Perdew, Phys. Rev. B 1986, 33, 8822-8824.
65. J. P. Perdew, Phys. Rev. B 1986, 34, 7406.
66. F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297-3305.
67. E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, F. Aquino, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, Z. Zhang, NWChem, A Computational Chemistry Package for Parallel Computers, Version 6.1 (2012 developer's version), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA., 2012.
68. M. Valiev, E. J. Bylaska, N. Govind, K. Kowalski, T. P. Straatsma, H. J. J. van Dam, D. Wang, J. Nieplocha, E. Apra, T. L. Windus, W. A. de Jong, Comput. Phys. Commun. 2010, 181, 1477-1489.
69. B. O. Roos, R. Lindh, P. Malmqvist, V. Veryazov, P. Widmark, J. Phys. Chem. A 2005, 109, 6575-6579.
70. "The IGLO-Method: Ab Initio Calculation, and, Interpretation of NMR Chemical Shifts, and, Magnetic Susceptibilities": W. Kutzelnigg, U. Fleischer, M. Schindler, in NMR Basic Principles and Progress, Vol. 23 (Eds.:, P. Diehl, E. Fluck, H. Gunther, R. Kosfeld, J. Seelig,), Springer, Heidelberg (Germany), 1990, pp. 165-262.
71. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789.
72. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865-3868.
73. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1997, 78, 1396.
74. A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
75. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem. 1994, 98, 11623-11627.
76. M. Ernzerhof, G. E. Scuseria, J. Chem. Phys. 1999, 110, 5029-5036.
77. C. Adamo, V. Barone, J. Chem. Phys. 1999, 110, 6158-6170.
78. A. D. Becke, J. Chem. Phys. 1993, 98, 1372-1377.
79. M. A. Rohrdanz, J. M. Herbert, J. Chem. Phys. 2008, 129, 034107 (1)- 034107 (9).
80. T. Yanai, D. P. Tew, N. C. Handy, Chem. Phys. Lett. 2004, 393, 51-57.
81. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. F. Guerra, S. J. A. van Gisbergen, J. G. Snijders, T. Ziegler, J. Comput. Chem. 2001, 22, 931-967.
82. ADF2012, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com.
83. A. J. Rossini, R. W. Mills, G. A. Briscoe, E. L. Norton, S. J. Geier, I. Hung, S. Zheng, J. Autschbach, R. W. Schurko, J. Am. Chem. Soc. 2009, 131, 3317-3330.
84. A. Pevec, Acta Chim. Slov. 2003, 50, 199-206.
85. A. Clearfield, D. K. Warner, C. H. Saldarriaga-Molina, R. Ropal, I. Bernal, Can. J. Chem. 1975, 53, 1622-1629.
86. T. C. McKenzie, R. D. Sanner, J. E. Bercaw, J. Organomet. Chem. 1975, 102, 457-466.
87. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, F. Weinhold, NBO 5.0, http://www.chem.wisc.edu/ ∼nbo5, Theoretical chemistry institute, University of Wisconsin, Madison, 2001.
88. K. Sutter, J. Autschbach, J. Am. Chem. Soc. 2012, 134, 13374-13385.
89. J. Autschbach, J. Chem. Phys. 2008, 128, 164112-11.
90. J. Autschbach, S. Zheng, Magn. Reson. Chem. 2008, 46, S 45 -S 55.
91. M. Bühl, F. T. Mauschick, Magn. Reson. Chem. 2004, 42, 737-744.
92. R. Koch, T. Bruhn, J. Mol. Model. 2006, 12, 723-729.
93. S. Grigoleit, M. Bühl, Chem. Eur. J. 2004, 10, 5541-5552.
94. R. P. Chapman, D. L. Bryce, Phys. Chem. Chem. Phys. 2007, 9, 6219-6230.
95. A. Y. H. Lo, J. V. Hanna, R. W. Schurko, Appl. Magn. Reson. 2007, 32, 691-708.
96. J. V. Hanna, K. J. Pike, T. Charpentier, T. F. Kemp, M. E. Smith, B. E. G. Lucier, R. W. Schurko, L. S. Cahill, Chem. Eur. J. 2010, 16, 3222-3239.
97. R. F. Nalewajski, J. Mrozek, G. Mazur, Can. J. Chem. 1996, 74, 1121-1130.
98. R. F. Nalewajski, J. Mrozek, A. Michalak, Int. J. Quantum Chem. 1997, 61, 589-601.
99. J. Mrozek, R. F. Nalewajski, A. Michalak, Pol. J. Chem. 1998, 72, 1779-1791.
100. A. Michalak, R. L. DeKock, T. Ziegler, J. Phys. Chem. A 2008, 112, 7256-7263.
101. A. J. Nielson, J. A. Harrison, C. Shen, J. M. Waters, Polyhedron 2006, 25, 1729-1736.
102. A. J. Nielson, P. Schwerdtfeger, J. M. Waters, J. Chem. Soc. Dalton Trans. 2000, 529-537.
103. C. H. Townes, B. P. Dailey, J. Chem. Phys. 1949, 17, 782-796.
104. F. Aquino, N. Govind, J. Autschbach, J. Chem. Theory Comput. 2010, 6, 2669-2686.