Phase stability and dynamics of hybrid organic–inorganic crystals [(CH 3 ) 3 PH][SbCl 4 ] and [(CH 3 ) 3 PH][SbBr 4 ]: a computational and NMR approach

New compounds [(CH sub(3)) sub(3)PH][SbBr sub(4)] and [(CH sub(3)) sub(3)PH][SbCl sub(4)] 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 tr...

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Published inCrystEngComm Vol. 18; no. 14; pp. 2413 - 2424
Main Authors Wojtaś, Maciej, Bil, Andrzej, Ga̧gor, Anna, Medycki, Wojciech, Kholkin, Andrei L.
Format Journal Article
LanguageEnglish
Published 01.01.2016
Subjects
Cations
Crystal structure
Crystals
Decomposition
Dynamics
Nuclear magnetic resonance
Phase stability
Thermal instability
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Summary:New compounds [(CH sub(3)) sub(3)PH][SbBr sub(4)] and [(CH sub(3)) sub(3)PH][SbCl sub(4)] 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. super(1)H NMR measurements were used to study the dynamics of the [(CH sub(3)) sub(3)PH] super(+) 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.
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ISSN:1466-8033
1466-8033
DOI:10.1039/C6CE00160B