Szczegóły publikacji
Opis bibliograficzny
Theoretical studies of bonding properties and vibrational spectra of chosen ladder-like silsesquioxane clusters / Wojciech Szczypka, Piotr JELEŃ, Andrzej KOLEŻYŃSKI // Journal of Molecular Structure ; ISSN 0022-2860. — 2014 — vol. 1075, s. 599–604. — Bibliogr. s. 603–604, Abstr. — XIIth International Conference on Molecular spectroscopy : Kraków – Białka Tatrzańska, Poland, September 8–12, 2013
Autorzy (3)
Słowa kluczowe
Dane bibliometryczne
| ID BaDAP | 85901 |
|---|---|
| Data dodania do BaDAP | 2014-11-19 |
| Tekst źródłowy | URL |
| DOI | 10.1016/j.molstruc.2014.05.037 |
| Rok publikacji | 2014 |
| Typ publikacji | referat w czasopiśmie |
| Otwarty dostęp |  |
| Czasopismo/seria | Journal of Molecular Structure |
Abstract
In this work the OFT calculations were carried out by means of Gaussian 09 program using B3LYP XC functional and 6-311G(d) basis set for chosen ladder-like silsesquioxane model clusters. Vibrational frequencies computations and infrared spectra were obtained subsequently for above mentioned structures. 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 are presented in order to analyze length and ramification of ladder-like structures and various functional group influence. The calculated infrared spectra show that peak derived from vibrations of Si-0 "chains" is shifting towards lower frequencies with increasing length of the ladder while at the same time, the overall strains (BVM) are diminishing. (C) 2014 Elsevier B.V. All rights reserved.
