A Theoretical Study of the Insertion of Atoms and Ions into Titanosilsequioxane (Ti-POSS) in Comparison with POSS
Joint Authors
Iimura, Takaaki
Komagata, Yosuke
Shima, Nobuhiro
Kudo, Takako
Source
International Journal of Polymer Science
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-14, 14 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-11-01
Country of Publication
Egypt
No. of Pages
14
Main Subjects
Abstract EN
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 (n=8 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 (ΔEcomp) 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.
American Psychological Association (APA)
Komagata, Yosuke& Iimura, Takaaki& Shima, Nobuhiro& Kudo, Takako. 2012. A Theoretical Study of the Insertion of Atoms and Ions into Titanosilsequioxane (Ti-POSS) in Comparison with POSS. International Journal of Polymer Science،Vol. 2012, no. 2012, pp.1-14.
https://search.emarefa.net/detail/BIM-468411
Modern Language Association (MLA)
Komagata, Yosuke…[et al.]. A Theoretical Study of the Insertion of Atoms and Ions into Titanosilsequioxane (Ti-POSS) in Comparison with POSS. International Journal of Polymer Science No. 2012 (2012), pp.1-14.
https://search.emarefa.net/detail/BIM-468411
American Medical Association (AMA)
Komagata, Yosuke& Iimura, Takaaki& Shima, Nobuhiro& Kudo, Takako. A Theoretical Study of the Insertion of Atoms and Ions into Titanosilsequioxane (Ti-POSS) in Comparison with POSS. International Journal of Polymer Science. 2012. Vol. 2012, no. 2012, pp.1-14.
https://search.emarefa.net/detail/BIM-468411
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-468411