Szczegóły publikacji
Opis bibliograficzny
The structure and bonding properties of chosen phenyl ladder-like silsesquioxane clusters / Andrzej KOLEŻYŃSKI, Witold JASTRZĘBSKI, Wojciech Szczypka, Anna Kowalewska, Maria Nowacka, Maciej SITARZ // Journal of Molecular Structure ; ISSN 0022-2860. — 2013 — vol. 1044, s. 314–322. — Bibliogr. s. 322, Abstr. — Molecular spectroscopy and molecular structure 2012 : a collection of papers presented at the XXXIst European congress on Molecular spectroscopy : Cluj-Napoca, Romania, August 26–31,2012
Autorzy (6)
- AGHKoleżyński Andrzej
- AGHJastrzębski Witold
- AGHSzczypka Wojciech
- Kowalewska Anna
- Nowacka M.
- AGHSitarz Maciej
Słowa kluczowe
Dane bibliometryczne
| ID BaDAP | 79979 |
|---|---|
| Data dodania do BaDAP | 2014-02-25 |
| Tekst źródłowy | URL |
| DOI | 10.1016/j.molstruc.2012.12.013 |
| Rok publikacji | 2013 |
| Typ publikacji | referat w czasopiśmie |
| Otwarty dostęp |  |
| Czasopismo/seria | Journal of Molecular Structure |
Abstract
The poly(phenyl silsesquioxanes) were synthesized at 30-36 degrees C via direct co-hydrolysis and condensation using sequential one batch, two-step reactions in the presence of potassium carbonate as the base catalyst and in the mixture THF/H2O. The structure and properties of the obtained materials were analyzed using NMR, TGA, SEC, XRD and FTIR methods. For chosen ladder-like phenyl silsesquioxane model clusters the DFT calculations by means of Gaussian09 program using B98 (DFT) method and a set 6-31G (d) of basis functions were carried out and respective infrared spectra were constructed and compared with the experimentally obtained ones. The results of topological analysis of total electron density obtained in SCF calculations (Quantum Theory of Atoms in Molecules approach) and structural analysis based on Bond Valence Method were used in detailed analysis of bonding properties in these clusters. (C) 2012 Elsevier B.V. All rights reserved.
