New insights into charge flow processes and their impact on the activation of ethene and ethyne by Cu(I) and Ag(I) sites in MFI

Journal of Physical Chemistry C

Volumn 114, Issue 21, 2010, Pages 9808-9816

  Broclawik, E ^a   Zalucka J ^b   Kozyra, P ^b   Mitoraj, M ^b   Datka, J ^b  

^a POLISH ACADEMY OF SCIENCES   (Poland)

^b JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION PROCESS; ADSORBED MOLECULES; ANALYSIS TOOLS; BACK-DONATION; CATIONIC SITES; CHARGE FLOW; CHARGE TRANSFER PROCESS; CHEMICAL VALENCE; COMPLETE INFORMATION; ELECTRON DENSITIES; ELECTRONIC BALANCES; ENERGY DECOMPOSITION; GEOMETRIC STRUCTURE; INDEPENDENT COMPONENTS; NATURAL ORBITALS; PARTITION SCHEMES; QM/MM CALCULATIONS; RED SHIFT; STRETCHING FREQUENCY; SUBSTRATE ACTIVATION; TRANSFER CHANNEL; VIBRATIONAL FREQUENCIES; ZSM-5 ZEOLITES;

CHARGE TRANSFER; ETHYLENE; ION EXCHANGE; SILVER COMPOUNDS;

MOLECULES;

EID: 77953005020     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp1002676     Document Type: Article

References (88)

1. Brocławik, E. Kozyra, P. Datka, J. C. R. Chim. 2005, 8, 491-508
2. Broclawik, E. Datka, J. Gil, B. Kozyra, P. Top Catal. 2002, 75, 353
3. Datka, J. Brocławik, E. Kozyra, P. Kukulska-Zajaç, E. Bartula, D. Szutiak, M. Stud. Surf. Sci. Catal. 2004, 154, 2151
4. Datka, J. Kozyra, P. Kukulska-Zajaç, E. Kobyzewa, W. Catal. Today 2005, 101, 117
5. Kukulska-Zajaç, E. Kozyra, P. Datka, J. Appl. Catal. A 2006, 307, 46
6. Kukulska-Zajaç, E. Datka, J. Microp. Mesop. Mat. 2008, 109, 49-57
7. Tobe, M. L. Burgess, J. Inorg. React. Mech. Longman 1999, 606
8. Inazu, K. Koyama, T. Miyaji, A. Baba, T. J. Jpn. Petrol. Inst. 2008, 51, 205
9. Bandiera, J. Ben Taarit, Y. Appl. Catal. A 1995, 132, 157
10. Asensi, M. A. Corma, A. Martýnez, A. J. Catal. 1996, 158, 561
11. Xu, W.-Q. Yin, Y.-G. Suib, S. L. O'Young, C.-L. J. Catal. 1994, 150, 34
12. Houzvicka, J. Ponec, V. Appl. Catal. A 1996, 145, 95
13. Me'riaudau, P. Anh, T. Vu. Le Ngoc, H. Naccache, C. Chon, H. Ihm, S.-K. Uh, Y. S. Stud. Surf. Sci. Catal. 1997, 105, 1373.
14. Millini, R. Rossini, S. in; Chon, H. Ihm, S.-K. Uh, Y. S. Stud. Surf. Sci. Catal. 1997, 105, 1389.
15. Weissermel, K. Arpe, H. J. Ind. Org. Chem. Verlag Chemie: Weinheim, Germany, 1978; p 63.
16. Sauer, J. Sustmann, R. Angew. Chem. Int. Ed. Engl. 1980, 19, 779
17. Gausing, W. Wilke, G. Angew. Chem. Int. Ed. Engl. 1981, 20, 186
18. Wilke, G. J. Organomet. Chem. 1980, 200, 349
19. Colborn, R. E. Vollhardt, K. P. C. J. Am. Chem. Soc. 1981, 103, 6259
20. Diercks, R. Stamp, L. Kopf, J. Dieck, H. T. Angew. Chem. Int. Edit. Engl. 1984, 23, 893
21. Yur'eva, L. P. Russ. Chem, Rev. 1974, 43, 48
22. Meijer-Veldman, M. E. E. Meijer, H. J. L. J. Organomet. Chem. 1984, 260, 199
23. Roe, D. C. Sheridan, R. E. Bunel, E. E. J. Am. Chem. Soc. 1994, 116, 1163
24. Souma, Y. Kawasaki, H. Catal. Today 1997, 36, 91
25. Chassaing, S. Sido, A. S. S. Alix, A. Kumarraja, M. Pale, P. Sommer, J. Chem.-Eur. J. 2008, 14, 6713
26. Jin, T. Kamijo, S. Yamamoto, Y. Eur. J. Org. Chem. 2004, 2004, 3789
27. Datka, J. Kukulska-Zajaç, E. Kobyzewa, W. Catal. Today 2005, 101, 123
28. Rejmak, P. Mitoraj, M. Broclawik, E. Phys. Chem. Chem. Phys. 2010, 12, 2321
29. Hübner, G. Rauhut, G. Stoll, H. Roduner, E. Phys. Chem. Chem. Phys. 2002, 4, 3112
30. Hübner, G. Rauhut, G. Stoll, H. Roduner, E. J. Phys. Chem. B 2003, 107, 8568
31. Tai, H.-C. Krossing, I. Seth, M. Deubel, D. V. Organometallics 2004, 23, 2343
32. Reisinger, A. Trapp, N. Krossing, I. Altmannshofer, S. Herz, V. Presnitz, M. Scherer, W. Angew. Chem. Int. Ed. 2007, 46, 8295
33. Hertwig, R. H. Koch, W. Schröder, D. Schwarz, H. J. Phys. Chem. 1996, 100, 12253
34. Frenking, G. Fröhlich, N. Chem. Rev. 2000, 100, 717-774
35. Brocławik, E. Datka, J. Gil, B. Kozyra, P. Phys. Chem. Chem. Phys. 2000, 2, 401
36. Brocławik, E. Datka, J. Gil, B. Piskorz, W. Kozyra, P. Top. Catal 2000, 11/12, 335
37. Berthomieu, D. Delahay, G. Catal. Rev. 2006, 48, 269
38. Ziegler, T. Rauk, A. Theor. Chim. Acta 1977, 46, 1
39. Morokuma, K. J. Chem. Phys. 1971, 55, 1236
40. Bickelhaupt, F. M. Baerends, E. In J. Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry. ReViews in Computational Chemistry; Lipkowitz, K. B. Boyd, D. B. Eds. Wiley-VCH: New York, 2000; Vol. 15, pp 1-86.
41. Mitoraj, M. Michalak, A. Ziegler, T. J. Chem. Theory Comput. 2009, 5, 962
42. Mitoraj, M. Michalak, A. Ziegler, T. Organometallics 2009, 28, 3727
43. Ahlrichs, R. Bär, M. Häser, M. Horn, H. Kölmel, C. M. Chem. Phys. Lett. 1989, 162, 165
44. Gale, J. D. J. Chem. Soc. Faraday Trans. 1997, 93, 629
45. Sierka, M. Sauer, J. J. Chem. Phys. 2000, 112, 6983
46. Becke, A. D. Phys. Rev. A 1988, 38, 3098
47. Lee, C. Yang, W. Parr, R. G. Phys. Rev. B 1998, 37, 785
48. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
49. Perdew, J. P. Burke, K. Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
50. Dick, B. G. Overhauser, A. W. Phys. Rev. 1958, 112, 90
51. Sierka, M. Sauer, J. Faraday Discuss. 1997, 106, 41
52. Nachtigallová, D. Nachtigall, P. Sierka, M. Sauer, J. Phys. Chem. Chem. Phys. 1999, 1, 2019
53. De Moor, B. A. Reyniers, M.-F. Sierka, M. Sauer, J. Marin, G. B. J. Phys. Chem. C 2008, 112, 11796; supporting information
54. Mrozek, J. Nalewajki, R. F. Michalak, A. Pol. J. Chem. 1998, 72, 1779
55. Hirshfeld, F. L. Theor. Chim. Acta B 1977, 44, 129
56. Mitoraj, M. Michalak, A. J. Mol. Model. 2006, 13, 347
57. Michalak, A. Mitoraj, M. Ziegler, T. J. Phys. Chem. A 2008, 112, 1933
58. Srebro, M. Mitoraj, M. Organometallics 2009, 28, 3650
59. Mitoraj, M. Michalak, A. J. Mol. Model. 2008, 14, 681
60. Mitoraj, M. Zhu, H. Michalak, A. Ziegler, T. Int. J. Quantum Chem. 2008, DOI: 10.1002/qua.21910.
61. Mitoraj, M. Michalak, A. Organometallics 2007, 26, 6576
62. Ziegler, T. Rauk, A. Inorg. Chem. 1979, 18, 1755
63. Załucka, J. Kozyra, P. Mitoraj, M. Brocławik, E. Datka, J. Pol. J. Chem. 2008, 81, 1802
64. Załucka, J. Kozyra, P. Mitoraj, M. Brocławik, E. Datka, J. Stud. Surf. Sci. Catal. 2008, 174A, 709
65. Böhme, M. Wagener, T. Frenking, G. J. Organomet. Chem. 1996, 520, 31
66. Reisinger, S. Trapp, N. Knapp, C. Himmel, D. Breher, F. Rüegger, H. Krossing, I. Chem.-Eur. J. 2009, 15, 9505
67. Kim, C. K. Lee, K. A. Kim, C. K. Lee, B.-S. Lee, H. W. Chem. Phys. Let. 2004, 391, 321
68. Guo, B. C. Castleman, A. W. Jr. Chem. Phys. Lett. 1991, 181, 16
69. Dewar, M. Bull. Soc. Chim. Fr. 1951, C71-79
70. Chatt, J. Duncanson, L. A. J. Chem. Soc. 1953, 2939
71. Kukulska-Zajaç, E. Datka, J. private communication.
72. Datka, J. Kozyra, P. J. Mol. Struct. 2005, 744-747, 991-996
73. Reisinger, A. Trapp, N. Krossing, I. Organometallics 2007, 26, 2096
74. Dias, H. V. R. Wang, X. J. Chem. Soc. Dalton Trans. 2005, 2985
75. Krossing, I. Reisinger, A. Angew. Chem. 2003, 42, 5725
76. Powell, D. B. Scott, J. G. V. Sheppard, N. Spectrochim. Acta 1972, 28, 327
77. Engel, E. Orbital-Dependent Functionals for the Exchange-Correlation Energy: A Third Generation of Density Functionals. In A Primer in Density Functional Theory; Fiolhais, C. Nogueira, F. Marques, M. Eds. Springer-Verlag: Berlin, 2003; p 59.
78. Shimanouchi, T. Tables of Molecular Vibrational Frequencies, Consolidated Vol. I; NSRDS National Bureau of Standards: Gaithersberg, MD, 1972; Vol. 39, pp 1-160; http://webbook.nist.gov/chemistry/.
79. Ziegler, T. Inorg. Chem. 1985, 24, 1547
80. Li, J. Schreckenbach, G. Ziegler, T. Inorg. Chem. 1995, 34, 3245
81. Kitaura, K. Sakaki, S. Morokuma, K. Inorg. Chem. 1981, 20, 2292
82. Sodupe, M. Bauschlicher, C. W. J. Phys. Chem. 1991, 95, 8640
83. Miralles-Sabater, J. Merchán, M. Nebot-Gil, I. Viruela-Martin, P. M. J. Phys. Chem. 1988, 92, 4853
84. Tsipis, A. C. Organometallics 2010, 29, 354-363
85. Dias, H. V. R. Wang, Z. Jin, W. Inorg. Chem. 1997, 36, 6205
86. Pidun, U. Frenking, G. J. Organomet. Chem. 1996, 525, 269
87. Krapp, A. Frenking, G. Angew. Chem. Int. Ed. 2008, 47, 7796
88. Himmel, D. Trapp, N. Krossing, I. Altmannshofer, S. Herz, V. Eickerling, G. Scherer, W. Angew. Chem. Int. Ed. 2008, 47, 7798