How to make the ionic Si-O bond more covalent and the Si-O-Si linkage a better acceptor for hydrogen bonding

Inorganic Chemistry

Volumn 48, Issue 10, 2009, Pages 4384-4393

  Grabowsky, Simon ^a   Hesse, Maxie F ^a   Paulmann, Carsten ^b   Luger, Peter ^a   Beckmann, Jens ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b UNIVERSITY OF HAMBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ION; OXIDE; SILICON DERIVATIVE; SILICON OXIDE; SILOXANE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; X RAY DIFFRACTION;

HYDROGEN BONDING; IONS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; OXIDES; SILICON COMPOUNDS; SILOXANES; X-RAY DIFFRACTION;

EID: 66149084315     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic900074r     Document Type: Article

References (70)

1. (a) Her, R. K. The Chemistry of Silica, Wiley: New York, 1979.
2. (b) Beall, G. J. In SILICA. Reviews in Mineralogy; Heaney, P. J., Prewitt, C. T, Gibbs, G. V., Eds.; American Mineralogist: Washington, DC, 1994; p 606.
3. (a) Koch-Müller, M.; Fei, Y.; Hauri, E.; Liu, Z. Phys. Chem. Miner. 2001, 28, 693.
4. (b) Gibbs, G. V.; Cox, D. F.; Ross, N. L. Phys. Chem. Miner. 2004, 31, 232.
5. Gibbs, G. V.; Rosso, K. M.; Teter, D. M.; Boisen, M. B.; Bukowinski, M. S. T. J. Mol. Struct. 1999, 485-486, 13.
6. (a) Kudo, T.; Nagase, S. J. Am. Chem. Soc. 1985, 107, 2589.
7. (b) Gordon, M. S.; Packwood, T. J.; Carroll, M. T.; Boatz, J. A. J. Phys. Chem. 1991, 95, 4332.
8. (c) Cohen, R. E. In SILICA. Reviews in Mineralogy; Heaney, P. J., Prewitt, C. T., Gibbs, G. V., Eds.; American Mineralogist: Washington, DC, 1994; p 369.
9. (a) Coppens, P. X-ray Charge Densities and Chemical Bonding; Oxford University Press: Oxford, U.K., 1997; p 253.
10. (b) Tsirelson, V. G.; Evdokimova, O. A.; Belokoneva, E. L.; Urusov, V. S. Phys. Chem. Miner. 1990, 17, 275.
11. (c) Teppen, B. J.; Miller, D. M.; Newton, S. Q.; Schäfer, L. J. Phys. Chem. 1994, 98, 12454.
12. Binggeli, N.; Troullier, N.; Martin, J. L.; Chelikowsky, J. R. Phys. Rev. 1991, B44, 4771.
13. Gibbs, G. V.; Downs, J. W.; Boisen, J. Rev. Mineral. 1994, 29, 331.
14. (a) Noll, W. Chemistry and Technology of the Silicones; Academic Press: New York, 1968.
15. (b) Clarson, S. J.; Semlyen, J. A. Siloxane Polymers; Prentice Hall: Englewood Cliffs, NJ, 1993.
16. (c) Manners, I. Angew. Chem., Int. Ed. 1996, 35, 1603.
17. (a) Oberhammer, H.; Boggs, J. E. J. Am. Chem. Soc. 1980, 102, 7241.
18. (b) Gillespie, R. J.; Johnson, S. A. Inorg. Chem. 1997, 36, 3031.
19. (a) Nicholas, J. B.; Winans, R. E.; Harrison, R. J.; Iton, L. E.; Curtiss, L. A.; Hopfinger, A. J. J. Phys. Chem. 1992, 96, 7958.
20. (b) Hill, R. J.; Gibbs, G. V. Acta Crystallogr. 1979, B35, 25.
21. Jackson, M. D.; Gibbs, G. V. J. Phys. Chem. 1988, 92, 540.
22. Shambayati, S.; Blake, J. F.; Wierschke, S. G.; Jorgensen, W. L.; Schreiber, S. L. J. Am. Chem. Soc. 1990, 112, 697.
23. Eaborn, C.; Hitchcock, P. B.; Lickiss, P. D. J. Organomet. Chem. 1984, 264, 119.
24. Gusev, A. I.; Los', M. G.; Varazhkin, Y. M.; Morgunova, M. M.; Zhinkin, D. Y. J. Struct. Chem. 1976, 17, 329.
25. Spielberger, A.; Gspaltl, P.; Siegl, H.; Hengge, E.; Gruber, K. J. Organomet. Chem. 1995, 499, 241.
26. (a) Lickiss, P. D. Adv. Inorg. Chem. 1995,42, 147.
27. (b) Chandrasekhar, V.; Boomishankar, R.; Nagendran, S. Chem. Rev. 2004, 104, 5847.
28. (c) Lickiss, P. Polysilanols. In The Chemistry of Organic Silicon Compounds; Rappoport, Z., Apeloig, Y., Eds.; John Wiley: Chichester, 2001; Chapter 12, p 695.
29. (d) Beckmann, J.; Jänicke, S. L. Eur. J. Inorg. Chem. 2006, 17, 3351.
30. Cambridge Structural Database (CSD) Version 5.29, release January, 2008.
31. (a) Bader, R. F. W. Atoms in Molecules A Quantum Theory; Clarendon Press: Oxford, U.K., 1995.
32. (b) Koritsanszky, T. S.; Coppens, P. Chem. Rev. 2001, 101, 1583.
33. (c) Coppens, P. Angew. Chem., Int. Ed. 2005, 44, 6810.
34. (a) Becke, A. D.; Edgecombe, K. E. J. Chem. Phys. 1990, 92, 5397.
35. (b) Kohout, M.; Savin, A. Int. J. Quantum Chem. 1996, 60, 875.
36. (c) Savin, A.; Fiad, H.-J.; Fiad, J.; Preuss, H.; von Schnering, H. Angew. hem., Int. Ed. 1992, 31, 185.
37. Beckmann, J.; Grabowsky, S. J. Phys. Chem. 2007, A111, 2011.
38. Ernst, C. A.; Allred, A. L.; Ratner, M. A.; Newton, M. D.; Gibbs, G. V.; Moskowitz, J. W.; Topiol, S. Chem. Phys. Lett 1981, 87, 424.
39. Henn, J.; Ilge, D.; Leusser, D.; Stalke, D.; Engels, B. J. Phys. Chem. 2004, A108, 9442.
40. (a) Bader, R. F. W.; Stephens, M. E. J. Am. Chem. Soc. 1975, 97, 7391.
41. (b) Macchi, P.; Sironi, A. Coord. Chem. Rev. 2003, 238-239, 383.
42. Gibbs, G. V.; Cox, D. F.; Ross, N. L.; Crawford, T. D.; Downs, R. T.; Burt, J. B. J. Phys. Chem. 2005, A109, 10022.
43. Krokidis, X.; Noury, S.; Silvi, B. J. Phys. Chem. 1997, A101, 7277.
44. Savin, A.; Nesper, R.; Wengert, S.; Fässler, T. F. Angew. Chem., Int. Ed. 1997, 36, 1808.
45. Silvi, B.; Savin, A. Nature (London) 1994, 371, 683.
46. Alikhani, M. E.; Fuster, F.; Silvi, B. J. Struct. Chem. 2005, 16, 203.
47. West, R.; Baney, R. H. J. Am. Chem. Soc. 1959, 81, 6145.
48. (a) Jeffrey, G. A. An Introduction to Hydrogen Bonding; Oxford University Press: Oxford, U.K., 1997.
49. (b) Steiner, T. Angew. Chem. 2002, 114, 50.
50. Hansen, N. K.; Coppens, P. Acta Crystallogr. 1978, A34, 909.
51. Koch, U.; Popelier, P. L. A. J. Phys. Chem. 1995, 99, 9747.
52. Kocher, N.; Henn, J.; Gostevskii, B.; Kost, D.; Kalikhman, I.; Engels, B.; Stalke, D. J. Am. Chem. Soc. 2004, 126, 5563.
53. (a) Jayatilaka, D.; Grimwood, D. J. Acta Crystallogr. 2001, A57, 76.
54. (b) Grimwood, D. J.; Bytheway, I.; Jayatilaka, D. J. Comput. Chem. 2003, 24, 470.
55. (c) Jayatilaka, D.; Grimwood, D. J. Acta Crystallogr. 2004, A60, 111.
56. Hübschle, C. B.; Dittrich, B.; Grabowsky, S.; Messerschmidt, M.; Luger, P. Acta Crystallogr. 2008, B64, 363.
57. Beckmann, J.; Hesse, M. Z. Anorg. Allg. Chem. 2007, 633, 1233.
58. SHELXL: Sheldrick, G. M. Acta Crystallogr. 2008, A64, 112.
59. Volkov, A.; Macchi, P.; Farrugia, L. J.; Gatti, C.; Mallinson, P.; Richter, T.; Koritsanszky, T. XD2006 - A Computer Program for Multipole Refinement, Topological Analysis of Charge Densities and Evaluation of Intermolecular Energies from Experimental or Theoretical Structure Factors, revision 5.42; State University of New York at Buffalo: Buffalo, NY, 2006.
60. Allen, F. H.; Kennard, O.; Watson, D. G.; Brammer, L.; Orpen, A. G.; Taylor, R. International Tables for X-ray Crystallography; Kluwer, C, Ed.; Academic Publishers: Amsterdam, Netherlands, 1992; Vol.C, Chapter 9.5, p 685.
61. Volkov, A.; Abramov, Y. A.; Coppens, P. Acta Crystallogr. 2001, A57, 272.
62. Jayatilaka, D.; Grimwood, D. J. TONTO - A Fortran Based ObjectOriented System for Quantum Chemistry and Crystallography; University of Western Australia: Perth, Australia, 2007.
63. Kohout, M. DGrid and Basin, version 4.2; Max-Planck-Institut für Chemische Physik fester Stoffe: Dresden, Germany, 2007.
64. Frisch, M. J. et al. GAUSSIAN 03, Revision B.04; Gaussian, Inc.: Pittsburgh, PA, 2003.
65. Bachrach, S. M.; Hayes, J. M.; Dao, T.; Mynar, J. L. Theor. Chem. Acc. 2002, 107, 266.
66. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 79, 553.
67. Popelier, P. L. A.; Bone, R. G. A. MORPHY-98, A Topological Analysis Program;
68. see: (a) Popelier, P. L. A.; Bone, R. G. A. Mol. Phys. 1996, 87, 1169.
69. (b) Popelier, P. L. A.; Bone, R. G. A. Comput. Phys. Commun. 1996, 93, 212.
70. AIM2000 - A Program to Analyse and Visualise Atoms in Molecules; Biegler-König, F.; Schönbohm, J.; Bayles, D. J. Comput. Chem. 2001, 22, 549.