Theoretical Chemistry Accounts

, Volume 120, Issue 1, pp 155–166

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

Regular Article

DOI: 10.1007/s00214-007-0304-8

Cite this article as:
Kudo, T., Akasaka, M. & Gordon, M.S. Theor Chem Account (2008) 120: 155. doi:10.1007/s00214-007-0304-8


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.


POSSSilsesquioxanesInsertion of H2Molecular orbital

Supplementary material

214_2007_304_MOESM1_ESM.doc (86 kb)
Supplementary material

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