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Phase stability and dynamics of hybrid organic-inorganic crystals [(CH3)3PH][SbCl4] and [(CH3)3PH][SbBr4]: a computational and NMR approach.
Autorzy
Rok wydania
2016
Czasopismo
Numer woluminu
18
Strony
2413-2424
DOI
10.1039/C6CE00160B
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
New compounds [(CH3)3PH][SbBr4] and [(CH3)3PH][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. 1H NMR measurements were used to study the dynamics of the [(CH3)3PH]+ 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.
Adres publiczny
http://dx.doi.org/10.1039/C6CE00160B
Strona internetowa wydawcy
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