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International Journal of Polymer Science
Volume 2012 (2012), Article ID 391325, 14 pages
http://dx.doi.org/10.1155/2012/391325
Research Article

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.

Abstract

The insertion reaction of various guest species, such as rare gases (He, Ne, and Ar), cations of group 1 (Li+, Na+, and K+), and anions of group 17 (F and Cl) elements, into the Ti analogues of POSS (polyhedral oligomeric silsesquioxanes), Ti-POSS, [HTiO1.5]n ( and 10), has been investigated by ab initio molecular orbital and density functional methods. For each case, the properties of the exohedral and endohedral complexes and transition-state structure connecting them on the potential energy surface and energetics are discussed in comparison with the case of POSS. Furthermore, in order to understand the origin of the stability of these structures, the binding energy ( ) and the energy barrier of the encapsulation are analyzed by an energy decomposition method. As a result, some similarities and differences between Ti-POSS and POSS were explored.