Cages, baskets, ladders, and tubes: Conformational studies of polyhedral oligomeric silsesquioxanes

Journal of Physical Chemistry A

Volumn 109, Issue 37, 2005, Pages 8371-8378

  Hillson, Sean D ^a,b   Smith, Emelyn ^a,b   Zeldin, Martel ^a   Parish, Carol A ^a  

^a UNIVERSITY OF RICHMOND   (United States)

^b HOBART AND WILLIAM SMITH COLLEGES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY CONFORMATIONS; LADDER MOLECULES; LOW ENERGY STRUCTURES;

CONFORMATIONS; CONTINUUM MECHANICS; MATHEMATICAL MODELS; MONTE CARLO METHODS; SOLVENTS;

OLIGOMERS;

EID: 25844528896     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp052949j     Document Type: Article

References (79)

1. Davydov, V. Y. In Adsorption on Silica Surfaces; Papirer, E., Ed.; Marcel Dekker: New York, 2000.
2. Impens, N. R. E. N.; van der Voort, P.; Vansant, E. F. Microporous Mesoporous Mater. 1999, 28, 217.
3. Gorte, R. J. Catal. Lett. 1999, 62, 1.
4. Clark, J. H. Acc. Chem. Res. 2002, 35, 791.
5. Duchateau, R.; Dijkstra, T. W.; van Santen, R. A.; Yap, G. P. A. Chem. Eur. J. 2004, 10, 3979.
6. Scott, D. W. J. Am. Chem. Soc. 1946, 68, 356.
7. Feher, F.; Terroba, R.; Jin, R.-Z.; Wyndham, K. D.; Lucke, S.; Brutchey, R.; Nguyen, F. Polym. Mater. Sci. Eng. 2000, 82, 301.
8. Li, G.; Wang, L.; Ni, H.; Pittman, C. U. J. J. Inorg. Organomet. Polym. 2001, 11, 123.
9. Baney, R. H.; Itoh, M.; Sakakibara, A.; Suzuki, T. Chem. Rev. 1995, 95, 1409.
10. Loy, D. A.; Shea, K. J. Chem. Rev. 1995, 95, 1431.
11. Voronkov, M. G.; Lavrentyev, V. I. Top. Curr. Chem. 1982, 102, 199.
12. Voronkov, M. G.; Lavrentyev, V. I.; Kovrigin, V. M. J. Organomet. Chem. 1981, 220, 285.
13. Product Catalog, Hybrid Plastics, 2005 http://www.hybridplastic-s.com/ catalog.htm.
14. Lee, H.-J.; Goo, J.; Kim, S.-H.; Hong, J.-G.; Lee, H.-D.; Kang, H.-K.; Lee, S.-I.; Lee, M. Y. Jpn. J. Appl Phys., Part I 2000, 39, 3924.
15. Chaudhry, T. M.; Drzal, L. T.; Ho, H.; Laine, R. Proc. Annu. Meet. Adhes. Soc. 1996, 126.
16. Nakamatsu, K.-i.; Watanabe, K.; Tone, K.; Katase, T.; Hattori, W.; Ochiai, Y.; Matsuo, T.; Sasago, M.; Namatsu, H.; Komuro, M.; Matsui, S. Jpn. J. Appl. Phys., Part I 2004, 43, 4050.
17. Duchateau, R. Chem. Rev. 2002, 102, 3525.
18. Pescarmona, P. P.; Van der Waal, J. C.; Maschmeyer, T. Chem. Eur. J. 2004, 10, 1657.
19. Pescarmona, P. P.; Masters, A. F.; Van der Waal, J. C.; Maschmeyer, T. J. Mol. Catal. 2004, 220, 37.
20. Duchateau, R.; Dijkstra, T. W.; Severn, J. R.; van Santen, R. A.; Korobkov, I. V. J. Chem. Soc., Dalton Trans. 2004, 17, 2677.
21. Kawasaki, T.; Ishikawa, K.; Sekibata, H.; Sato, I.; Soai, K. Tetrahedron Lett. 2004, 45, 7939.
22. Wada, K.; Itayama, N.; Watanabe, N.; Bundo, M.; Kondo, T.; Mitsudo, T.-a. Organometallics 2004, 23, 5824.
23. Al-Haq, N.; Ramnauth, R.; Kleinebiekel, S.; Ou, D. L.; Sullivan, A. C.; Wilson, J. Green Chem. 2002, 4, 239.
24. Kudo, T.; Gordon, M. S. J. Phys. Chem. A 2003, 107, 8756.
25. Gerritsen, G.; Duchateau, R.; van Santen, R. A.; Yap, G. P. A. Organometallics 2003, 22, 100.
26. Rubinsztajn, S.; Zeldin, M.; Fife, W. K. Macromolecules 1991, 24, 2682.
27. Fife, W. K.; Rubinsztajn, S.; Zeldin, M. J. Am. Chem. Soc. 1991, 113, 8535.
28. Jackson, P.; Rubinsztajn, S.; Fife, W. K.; Zeldin, M.; Gorenstein, D. G. Macromolecules 1992, 25, 7078.
29. Lin, T.; He, C.; Xiao, Y. J. Phys. Chem. B 2003, 107, 13788.
30. Franco, R.; Kandalam, A. K.; Pandey, R.; Pernisz, U. C. J. Phys. Chem. B 2002, 106, 1709.
31. Liu, L.-K.; Jiane-Bond, C.; Slanina, Z.; Chow, T. J. J. Chin. Chem. Soc. 2002, 49, 943.
32. Tejerina, B.; Gordon, M. S. J. Phys. Chem. B 2002, 106, 11764.
33. Cheng, W.-D.; Xiang, K.-H.; Pandey, R.; Pernisz, U. C. J. Phys. Chem. B 2000, 104, 6737.
34. Mattori, M.; Mogi, K.; Sakai, Y.; Isobe, T. J. Phys. Chem. A 2000, 104, 10868.
35. Uzunova, E. L.; St. Nikolov, G. J. Phys. Chem. A 2000, 104, 5302.
36. Davidova, I. E.; Gribov, L. A.; Maslov, I. V.; Dufaud, V.; Niccolai, G. P.; Bayard, F.; Basset, J. M. J. Mol. Struct. 1998, 443, 89.
37. Kudo, T.; Gordon, M. S. J. Am. Chem. Soc. 1998, 120, 11432.
38. Xiang, K.-H.; Pandey, R.; Pernisz, U. C.; Freeman, C. J. Phys. Chem. B 1998, 102, 8704.
39. Tossell, J. A. J. Phys. Chem. 1996, 100, 14828.
40. Earley, C. W. J. Phys. Chem. 1994, 98, 8693.
41. Calzaferri, G.; Hoffmann, R. J. Chem. Soc., Dalton Trans. 1991, 5, 917.
42. Allen, E. C.; Beers, K. J. Polymer 2005, 46, 569.
43. Baker, E. S.; Gidden, J.; Anderson, S. E.; Haddad, T. S.; Bowers, M. T. Nano Lett. 2004, 4, 779.
44. Baker, E. S.; Gidden, J.; Fee, D. P.; Kemper, P. R.; Anderson, S. E.; Bowers, M. T. Int. J. Mass Spectrom. 2003, 227, 205.
45. Gidden, J.; Kemper, P. R.; Shammel, E.; Fee, D. P.; Anderson, S.; Bowers, M. T. Int. J. Mass Spectrom. 2003, 222, 63.
46. Bharadwaj, R. K.; Berry, R. J.; Farmer, B. L. Polymer 2000, 41, 7209.
47. Park, S. S.; Xiao, C.; Hagelberg, F.; Hossain, D.; Pittman, C. U., Jr.; Saebo, S. J. Phys. Chem. A 2004, 108, 11260.
48. Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Lipton, M.; Caufield, C.; Chang, G.; Hendrickson, T.; Still, W. C. J. Comput. Chem. 1990, 11, 440.
49. Jaguar 4.0, Schrodinger, L. L. C.: Portland, OR, 1991-2003.
50. Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J. Am. Chem. Soc. 1989, 111, 8551.
51. Weiser, J.; Shenkin, P. S.; Still, W. C. J. Comput. Chem. 1999, 20, 217.
52. Weiser, J.; Shenkin, P. S.; Still, W. C. J. Comput. Chem. 1999, 20, 586.
53. Weiser, J.; Weiser, A. A.; Shenkin, P. S.; Still, W. C. J. Comput. Chem. 1998, 19, 797.
54. Hasel, W.; Hendrickson, T. F.; Still, W. C. Tetrahedron Comput. Methodol. 1988, 1, 103.
55. Still, W. C.; Tempczyk, A.; Hawley, R. C.; Hendrickson, T. J. Am. Chem. Soc. 1990, 112, 6127.
56. Qiu, D.; Shenkin, P. S.; Hollinger, F. P.; Still, W. C. J. Phys. Chem. A 1997, 101, 3005.
57. Reynolds, C. H. J. Chem. Inf. Comput. Sci. 1995, 35, 738.
58. Kolossvary, I.; Guida, W. C. J. Comput. Chem. 1999, 20, 1671.
59. Kolossvary, I.; Guida, W. C. J. Am. Chem. Soc. 1996, 118, 5011.
60. Parish, C.; Lombardi, R.; Sinclair, K.; Smith, E.; Goldberg, A.; Rappleye, M.; Dure, M. J. Mol. Graphics Modell. 2002, 21, 129.
61. Chang, G.; Guida, W. C.; Still, W. C. J. Am. Chem. Soc. 1989, 111, 4379.
62. Still, W. C.; Galynker, I. Tetrahedron 1981, 37, 3981.
63. Ponder, J. W.; Richards, F. M. J. Comput. Chem. 1987, 8, 1016.
64. Shenkin, P. S.; McDonald, D. Q. J. Comput. Chem. 1994, 15, 899.
65. Allinger, N. L. J. Am. Chem. Soc. 1977, 99, 8127.
66. Grigoras, S.; Lane, T. H. J. Comput. Chem. 1988, 9, 25.
67. Grigoras, S.; Lane, T. H. Conformational analysis of substituted polysiloxane polymers. In Advances in Chemistry Series 224: Silicon-Based Polymer Science A Comprehensive Resource; Zeigler, J. M., Fearon, F. W. G., Eds.; American Chemical Society: Washington, DC, 1990; p 127.
68. Bahar, I.; Zuniga, I.; Dodge, R.; Mattice, W. L. Macromolecules 1991, 24, 2986.
69. The MM2 and MM2* force fields contain lone pairs on oxygen. The stretching, bending, and torsional parameters, as well as the partial charges, determined by MM2* and MM3* for 4OH are quite similar if the difference in lone pair treatment is taken into account.
70. Hendrickson, J. B. J. Am. Chem. Soc. 1961, 83, 4537.
71. Hendrickson, J. B. J. Am. Chem. Soc. 1964, 86, 4854.
72. Hendrickson, J. B. J. Am. Chem. Soc. 1967, 89, 7047.
73. Hendrickson, J. B. J. Am. Chem. Soc. 1967, 89, 7036.
74. Kolossvary, I.; Guida, W. C. J. Am. Chem. Soc. 1993, 115, 2107.
75. On the MM2* surface the BC conformation is 11 kJ/mol more stable than the CC conformation.
76. Steiner, T. Angew. Chem., Int. Ed. 2002, 41, 48.
77. Kudo, T.; Gordon, M. S. J. Phys. Chem. A 2002, 106, 11347.
78. Kudo, T.; Gordon, M. S. J. Phys. Chem. A 2000, 104, 4058.
79. Reddy, R. M.; Erion, M. D.; Agarwal, A.; Viswanadhan, V. N.; McDonald, Q. D.; Still, W. C. J. Comput. Chem. 1998, 19, 769.