Regular Article

Theoretical Chemistry Accounts

, Volume 120, Issue 1, pp 155-166

First online:

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

  • T. KudoAffiliated withDepartment of Chemistry and Chemical Biology, Graduate School of Engineering, Gunma University Email author 
  • , M. AkasakaAffiliated withDepartment of Chemistry and Chemical Biology, Graduate School of Engineering, Gunma University
  • , M. S. GordonAffiliated withDepartment of Chemistry, Iowa State University

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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