- About this Journal
- Abstracting and Indexing
- Aims and Scope
- Article Processing Charges
- Articles in Press
- Author Guidelines
- Bibliographic Information
- Citations to this Journal
- Contact Information
- Editorial Board
- Editorial Workflow
- Free eTOC Alerts
- Publication Ethics
- Reviewers Acknowledgment
- Submit a Manuscript
- Subscription Information
- Table of Contents
International Journal of Polymer Science
Volume 2012 (2012), Article ID 391325, 14 pages
A Theoretical Study of the Insertion of Atoms and Ions into Titanosilsequioxane (Ti-POSS) in Comparison with POSS
Department of Chemistry and Chemical Biology, Graduate School of Engineering, Gunma University, 1-5-1 Tenjin-cho, Kiryu 376-8515, Japan
Received 9 June 2012; Revised 26 August 2012; Accepted 26 August 2012
Academic Editor: Kensuke Naka
Copyright © 2012 Yosuke Komagata et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
- M. G. Voronkov and V. L. Lavrent'yev, “Polyhedral oligosilsesquioxanes and their homo derivatives,” Topics in Current Chemistry, vol. 102, pp. 199–236, 1982.
- F. J. Feher, D. A. Newman, and J. F. Walzer, “Silsesquioxanes as models for silica surfaces,” Journal of the American Chemical Society, vol. 111, no. 5, pp. 1741–1748, 1989.
- R. H. Baney, M. Itoh, A. Sakakibara, and T. Suzuki, “Silsesquioxanes,” Chemical Reviews, vol. 95, no. 5, pp. 1409–1430, 1995.
- F. J. Feher and T. A. Budzichowski, “Silasesquioxanes as ligands in inorganic and organometallic chemistry,” Polyhedron, vol. 14, no. 22, pp. 3239–3253, 1995.
- B. Tejerina and M. S. Gordon, “Insertion mechanism of N2 and O2 into Tn (, 10, 12)-silsesquioxane framework,” Journal of Physical Chemistry B, vol. 106, no. 45, pp. 11764–11770, 2002.
- L. A. Villaescusa, P. Lightfoot, and R. E. Morris, “Synthesis and structure of fluoride-containing GeO2 analogues of zeolite double four-ring building units,” Chemical Communications, no. 19, pp. 2220–2221, 2002.
- A. R. Bassindale, M. Pourny, P. G. Taylor, M. B. Hursthouse, and M. E. Light, “Fluoride-Ion encapsulation within a silsesquioxane cage,” Angewandte Chemie, vol. 42, no. 30, pp. 3488–3490, 2003.
- A. R. Bassindale, D. J. Parker, M. Pourny, P. G. Taylor, P. N. Horton, and M. B. Hursthouse, “Fluoride ion entrapment in octasilsesquioxane cages as models for ion entrapment in zeolites. Further examples, X-ray crystal structure studies, and investigations into how and why they may be formed,” Organometallics, vol. 23, no. 19, pp. 4400–4405, 2004.
- S. S. Park, C. Xiao, F. Hagelberg, D. Hossain, C. U. Pittman Jr., and S. Saebo, “Endohedral and exohedral complexes of polyhedral double four-membered-ring (D4R) units with atomic and ionic impurities,” Journal of Physical Chemistry A, vol. 108, no. 51, pp. 11260–11272, 2004.
- G. Satre, A. Pulido, and A. Corma, “Pentacoordinated germanium in AST zeolite synthesised in fluoride media. A 19F NMR validated computational study,” Chemical Communications, vol. 2005, pp. 2357–2359, 2005.
- M. Pach, R. M. Macrae, and I. Carmichael, “Hydrogen and deuterium atoms in octasilsesquioxanes: experimental and computational studies,” Journal of the American Chemical Society, vol. 128, no. 18, pp. 6111–6125, 2006.
- J. A. Tossell, “Calculation of 19F and 29Si NMR shifts and stabilities of F− encapsulating silsesquioxanes,” The Journal of Physical Chemistry C, vol. 111, pp. 3584–3590, 2007.
- D. Hossain, C. U. Pittman Jr., S. Saebo, and F. Hagelberg, “Structures, stabilities, and electronic properties of endo- And exohedral complexes of T10-polyhedral oligomeric silsesquioxane cages,” Journal of Physical Chemistry C, vol. 111, no. 17, pp. 6199–6206, 2007.
- S. E. Anderson, D. J. Bodzin, T. S. Haddad et al., “Structural investigation of encapsulated fluoride in polyhedral oligomeric silsesquioxane cages using ion mobility mass spectrometry and molecular mechanics,” Chemistry of Materials, vol. 20, no. 13, pp. 4299–4309, 2008.
- D. Hossain, C. U. Pittman Jr., F. Hagelberg, and S. Saebo, “Endohedral and exohedral complexes of T8-polyhedral oligomeric silsesquioxane (POSS) with transition metal atoms and ions,” Journal of Physical Chemistry C, vol. 112, no. 41, pp. 16070–16077, 2008.
- D. Hossain, S. R. Gwaltney, C. U. Pittman, and S. Saebo, “Insertion of transition metal atoms and ions into the nanoscale dodecahedral silsesquioxane (T12-POSS) cage: structures, stabilities and electronic properties,” Chemical Physics Letters, vol. 467, no. 4–6, pp. 348–353, 2009.
- A. R. Geoge and C. R. A. Catlow, “An investigation into the effects of ion incorporation on the electronic structure of silicate fragments via ab initio computational techniques,” Chemical Physics Letters, vol. 247, no. 4–6, pp. 408–417, 1995.
- T. Kudo, M. Akasaka, and M. S. Gordon, “Ab initio molecular orbital study of the insertion of H2 into POSS compounds,” Theoretical Chemistry Accounts, vol. 120, no. 1–3, pp. 155–166, 2008.
- T. Kudo, “Ab initio molecular orbital study of the insertion of H2 into poss compounds 2: the substituent effect and larger cages,” Journal of Physical Chemistry A, vol. 113, no. 44, pp. 12311–12321, 2009.
- C. McCusker, J. B. Carroll, and V. M. Rotello, “Cationic polyhedral oligomeric silsesquioxane (POSS) units as carriers for drug delivery processes,” Chemical Communications, vol. 8, pp. 996–998, 2005.
- H. Yuan, K. Luo, Y. Lai et al., “A novel poly(l-glutamic acid) dendrimer based drug delivery system with both pH-sensitive and targeting functions,” Molecular Pharmaceutics, vol. 7, no. 4, pp. 953–962, 2010.
- T. Kudo, T. Taketsugu, and M. S. Gordon, “Ab initio molecular dynamics study of H2 formation inside POSS compounds,” The Journal of Physical Chemistry A, vol. 115, pp. 2679–2791, 2011.
- A. Voigt, R. Murugavel, V. Chandrasekhar et al., “Facile and rational route for high-yield synthesis of titanasiloxanes from aminosilanetriols,” Organometallics, vol. 15, no. 6, pp. 1610–1613, 1996.
- M. Crocker, R. H. M. Herold, A. G. Orpen, and M. T. A. Overgaag, “Synthesis and characterisation of titanium silasesquioxane complexes: soluble models for the active site in titanium silicate epoxidation catalysts,” Journal of the Chemical Society, Dalton Transactions, no. 21, pp. 3791–3804, 1999.
- R. Murugavel, P. Davis, and V. S. Shete, “Reactivity studies, structural characterization, and thermolysis of cubic titanosiloxanes: precursors to titanosilicate materials which catalyze olefin epoxidation,” Inorganic Chemistry, vol. 42, no. 15, pp. 4696–4706, 2003.
- K. Wada, N. Itayama, N. Watanabe, M. Bundo, T. Kondo, and T. A. Mitsudo, “Synthesis and catalytic activity of group 4 metallocene containing silsesquioxanes bearing functionalized silyl groups,” Organometallics, vol. 23, no. 24, pp. 5824–5832, 2004.
- T. Kudo and M. S. Gordon, “Structures and stabilities of titanium silsesquioxanes,” The Journal of Physical Chemistry A, vol. 105, no. 50, pp. 11276–11294, 2001.
- T. Kudo and M. S. Gordon, “Ab initio study of the catalytic reactivity of titanosilsesquioxanes and titanosiloxanes,” Journal of Physical Chemistry A, vol. 107, no. 41, pp. 8756–8762, 2003.
- T. Kudo, M. Akasaka, and M. S. Gordon, “Ab initio molecular orbital study on the Ge−, Sn−, Zr− and Si/Ge-mixed silsesquioxanes,” The Journal of Physical Chemistry A, vol. 112, no. 21, pp. 4836–4843, 2008.
- A. J. M. de Man and J. Sauer, “Coordination, structure, and vibrational spectra of titanium in silicates and zeolites in comparison with related molecules. An ab initio study,” The Journal of Physical Chemistry, vol. 100, no. 12, pp. 5025–5034, 1996.
- P. E. Sinclair and C. R. A. Catlow, “Quantum chemical study of the mechanism of partial oxidation reactivity in titanosilicate catalysts: active site formation, oxygen transfer, and catalyst deactivation,” The Journal of Physical Chemistry B, vol. 103, no. 7, pp. 1084–1095, 1999.
- A. D. Becke, “Density-functional thermochemistry. III. The role of exact exchange,” The Journal of Chemical Physics, vol. 98, no. 7, pp. 5648–5652, 1993.
- M. M. Francl, W. J. Pietro, W. J. Hehre et al., “Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements,” The Journal of Chemical Physics, vol. 77, no. 7, pp. 3654–3665, 1982.
- T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. V. R. Schleyer, “Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F,” Journal of Computational Chemistry, vol. 4, pp. 294–301, 1983.
- M. J. Frish, J. A. Pople, and J. S. Binkley, “Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets,” The Journal of Chemical Physics, vol. 80, pp. 3265–3269, 1984.
- J. A. Pople, R. Seeger, and R. Krishnann, “A semi-empirical MO theory for ionization potentials and electron affinities,” International Journal of Quantum Chemistry, vol. 11, pp. 149–163, 1977.
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 03, Revision C. 02, Gaussian, Wallingford, Conn, USA, 2004.
- M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., “General atomic and molecular electronic structure system,” Journal of Computational Chemistryvol, vol. 14, pp. 1347–1363, 1993.
- M. S. Gordon and M. W. Schmidt, “Advances in electronic structure theory: GAMESS a decade later,” in Theory and Applications of Computational Chemistry, C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria, Eds., chapter 41, Elsevier, San Diego, Calif, USA, 2005.
- J. P. Foster and F. Weinhold, “Natural hybrid orbitals,” Journal of the American Chemical Society, vol. 102, no. 24, pp. 7211–7218, 1980.