Please use this identifier to cite or link to this item:
http://hdl.handle.net/10773/20598
Title: | Phase stability and dynamics of hybrid organic-inorganic crystals [(CH3)(3)PH][SbCl4] and [(CH3)(3)PH][SbBr4]: a computational and NMR approach |
Author: | Wojtas, Maciej Bil, Andrzej Gagor, Anna Medycki, Wojciech Kholkin, Andrei L. |
Keywords: | EMPIRICAL DISPERSION TERM HYDROGEN-BOND X-RAY FERROELECTRIC PROPERTIES VIBRATIONAL-SPECTRA MOLECULAR-MOTION SOLID-STATE C-H TEMPERATURE TRANSITION |
Issue Date: | 2016 |
Publisher: | ROYAL SOC CHEMISTRY |
Abstract: | New compounds [(CH3)(3)PH][SbBr4] and [(CH3)(3)PH][SbCl4] adopting a discrete (0D) and one-dimensional (1D) structure, respectively, were synthesized. Differential scanning calorimetry and thermogravimetric measurements showed that both salts undergo a single phase transition at 373 K/416 K (chlorine/bromine analog) followed by partial decomposition. Both crystals were structurally characterized at room temperature. H-1 NMR measurements were used to study the dynamics of the [(CH3)(3)PH](+) cation in the solid phase, which helped to understand the thermal instability of the crystals. In addition, DFT (Density Functional Theory) calculations gave insight into the relative stability of the possible phases of the studied crystals. The mechanism of crystal decomposition is discussed in this work. |
Peer review: | yes |
URI: | http://hdl.handle.net/10773/20598 |
DOI: | 10.1039/c6ce00160b |
ISSN: | 1466-8033 |
Publisher Version: | 10.1039/c6ce00160b |
Appears in Collections: | CICECO - Artigos |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Phase stability and dynamics of hybrid organic-inorganic crystals [(CH3)(3)PH][SbCl4] and [(CH3)(3)PH][SbBr4] a computational and NMR approach_10.1039c6ce00160b.pdf | 2.61 MB | Adobe PDF |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.