Ab initio molecular orbital study of the insertion of H2 into POSS compounds
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- Kudo, T., Akasaka, M. & Gordon, M.S. Theor Chem Account (2008) 120: 155. doi:10.1007/s00214-007-0304-8
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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.