Theoretical Chemistry Accounts

, Volume 120, Issue 1–3, pp 155–166

Ab initio molecular orbital study of the insertion of H2 into POSS compounds

Regular Article

Abstract

The insertion of one and two H2 molecules into polyhedral oligomeric silsesquioxanes (POSS) was investigated as a function of the size of the cage, using both Hartree-Fock (HF) and second order perturbation theory (MP2) methods. Also investigated was the same reaction into the heavier groups 4 and 14 metal-substituted POSS (metallasilsesquioxanes) such as Ge-POSS, Si/Ge-mixed POSS, and Ti- and Zr-POSS. The properties of these species in comparison with those of POSS are discussed.

Keywords

POSS Silsesquioxanes Insertion of H2 Molecular orbital 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

Supplementary material

214_2007_304_MOESM1_ESM.doc (86 kb)
Supplementary material

References

  1. 1.
    Voronkov MG and Lavrent‘yev VL (1982). Top Curr Chem 102: 199 Google Scholar
  2. 2.
    Feher FJ, Newman DA and Walzer JF (1989). J Am Chem Soc 1111: 1741 CrossRefGoogle Scholar
  3. 3.
    Baney RH, Itoh M, Sakakibara A and Suzuki T (1995). Chem Rev 95: 1409 CrossRefGoogle Scholar
  4. 4.
    Feher FJ and Budzichowski TA (1995). Polyhedron 14: 3239 CrossRefGoogle Scholar
  5. 5.
    Choi J, Harcup J, Yee AF, Zhu Q and Laine RM (2001). J Am Chem Soc 123: 11420 CrossRefGoogle Scholar
  6. 6.
    Tamaki R, Tanaka Y, Asucion MZ, Choi J and Laine RM (2001). J Am Chem Soc 123: 12416 CrossRefGoogle Scholar
  7. 7.
    Franco R, Kandalam AK, Pandey R and Pernisz UC (2002). J Phys Chem B 106: 1709 CrossRefGoogle Scholar
  8. 8.
    Lin T, He C and Xiao Y (2003). J Phys Chem B 107: 13788 CrossRefGoogle Scholar
  9. 9.
    Chen Y, Schneider KS, Banaszak Holl MM and Orr BG (2004). Phys Rev B 70: 85402 CrossRefGoogle Scholar
  10. 10.
    Adachi K, Tamaki R and Cyujo Y (2004). Bull Chem Soc Jpn 77: 2115 CrossRefGoogle Scholar
  11. 11.
    Hillson SD, Smith R, Zeldin M and Parish CA (2005). J Phys Chem A 109: 8371 CrossRefGoogle Scholar
  12. 12.
    Striolo A, McCabe C and Cummings PT (2005). Macromolecules 38: 8950 CrossRefGoogle Scholar
  13. 13.
    Ionescu TC, Qi F, McCabe C, Striolo A, Kieffer J and Cummings PT (2006). J Phys Chem B 110: 2502 CrossRefGoogle Scholar
  14. 14.
    Edelmann FT, Giebmann S and Fischer A (2001). J Organomet Chem 620: 80 CrossRefGoogle Scholar
  15. 15.
    Lorenz V, Spoida M, Fischer A and Edelmann FT (2001). J Organomet Chem 625: 1 CrossRefGoogle Scholar
  16. 16.
    Murugavel R, Shete VS, Baheti K and Davis P (2001). J Organomet Chem 625: 195 CrossRefGoogle Scholar
  17. 17.
    Fei Z, Busse S, Edelmann FT (2002) J Chem Soc Dalton Trans 2587Google Scholar
  18. 18.
    Gerritsen G, Duchateau R, Van Santen RA and Yap GPA (2003). Organometallics 22: 100 CrossRefGoogle Scholar
  19. 19.
    Lorenz V, Giebmann S, Gun’ko YK, Fischer AK, Gilje JW and Edelmann FT (2004). Angew Chem Int Ed 43: 4603 CrossRefGoogle Scholar
  20. 20.
    Pescarmona PP, Vander Waal JC and Maschemeyer T (2004). Chem Eur J 10: 1657 CrossRefGoogle Scholar
  21. 21.
    Kudo T and Gordon MS (1998). J Am Chem Soc 120: 11432 CrossRefGoogle Scholar
  22. 22.
    Kudo T and Gordon MS (2000). J Phys Chem A 104: 4058 CrossRefGoogle Scholar
  23. 23.
    Kudo T and Gordon MS (2002). J Phys Chem A 106: 11347 CrossRefGoogle Scholar
  24. 24.
    Kudo T, Machida K and Gordon MS (2005). J Phys Chem A 109: 5424 CrossRefGoogle Scholar
  25. 25.
    Kudo T and Gordon MS (2001). J Phys Chem A 105: 11276 CrossRefGoogle Scholar
  26. 26.
    Kudo T and Gordon MS (2003). J Phys Chem A 107: 8756 CrossRefGoogle Scholar
  27. 27.
    Tejerina B and Gordon MS (2002). J Phys Chem B 106: 11764 CrossRefGoogle Scholar
  28. 28.
    Villaescusa LA, Lightfoot P, Morris RE (2002) Chem Commun 2220Google Scholar
  29. 29.
    Bassindale AR, Pourny M, Taylor PG, Hursthouse MB and Light ME (2003). Angew Chem Int Ed 42: 3488 CrossRefGoogle Scholar
  30. 30.
    Park SS, Xiao C, Hagelberg F, Hossain D, Pittman CU Jr and Saebo S (2004). J Phys Chem A 108: 11260 CrossRefGoogle Scholar
  31. 31.
    Satre G, Pulido A, Corma A (2005) Chem Commun 2357Google Scholar
  32. 32.
    Pach M, Macrae RM and Carmichael I (2006). J Am Chem Soc 128: 6111 CrossRefGoogle Scholar
  33. 33.
    Kudo T, Akasaka M, Gordon MS (to be prepared)Google Scholar
  34. 34.
    Pople JA, Seeger R and Krishnann R (1979). Int J Quantum Chem S 11: 149 Google Scholar
  35. 35.
    Stevens WJ, Basch H and Krauss M (1984). J Chem Phys 81: 6026 CrossRefGoogle Scholar
  36. 36.
    Stevens WJ, Krauss M and Jasien P (1992). Can J Chem 70: 612 CrossRefGoogle Scholar
  37. 37.
    Cundari T. R. and Stevens W. J. (1993). J Chem Phys 98: 5555 CrossRefGoogle Scholar
  38. 38.
    Curtiss LA and Binning RC (1990). J Comput Chem 11: 1206 CrossRefGoogle Scholar
  39. 39.
    Wachters AJH (1970). J Chem Phys 52: 1033 CrossRefGoogle Scholar
  40. 40.
    Rappe AK, Smedley TA and Goddard WA (1981). J Phys Chem 85: 2607 CrossRefGoogle Scholar
  41. 41.
    Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M and Montgomery JA (1993). J Comput Chem 14: 1347 CrossRefGoogle Scholar
  42. 42.
    Gordon MS, Schmidt MW (2005) In: Dykstra CE, Frenking G, Kim KS, Scuseria GE (eds) Advances in Electronic Structure Theory: GAMESS a Decade Later, Theory and Applications of Computational Chemistry, Chap 41. Elsevier, AmsterdamGoogle Scholar
  43. 43.
    Earley CW (1994). J Phys Chem 98: 8693 CrossRefGoogle Scholar
  44. 44.
    Pauling L (1960). The nature of chemical bond. Cornell University Press, Ithaca, 93 Google Scholar
  45. 45.
    Allred AL (1961). J Inorg Nucl Chem 17: 215 CrossRefGoogle Scholar
  46. 46.
    Stevens WJ and Fink WH (1987). Chem Phys Lett 139: 15 CrossRefGoogle Scholar

Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  1. 1.Department of Chemistry and Chemical Biology, Graduate School of EngineeringGunma UniversityKiryuJapan
  2. 2.Department of ChemistryIowa State UniversityAmesUSA

Personalised recommendations