Phase stability and dynamics of hybrid organic-inorganic crystals [(CH3)3PH][SbCl4] and [(CH3)3PH][SbBr4]: A computational and NMR approach

Maciej Wojtaś; Andrzej Bil; Anna Gagor; Wojciech Medycki; Andrei L. Kholkin

doi:10.1039/c6ce00160b

Phase stability and dynamics of hybrid organic-inorganic crystals [(CH₃)₃PH][SbCl₄] and [(CH₃)₃PH][SbBr₄]: A computational and NMR approach

Maciej Wojtaś^*
, Andrzej Bil
, Anna Gagor
, Wojciech Medycki
, Andrei L. Kholkin

^*Corresponding author for this work

University of Wrocław
Polish Academy of Sciences
Institute of Molecular Physics of the Polish Academy of Sciences
University of Aveiro
Ural Federal University

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	2413-2424
Number of pages	12
Journal	CrystEngComm
Volume	18
Issue number	14
DOIs	https://doi.org/10.1039/c6ce00160b
Publication status	Published - 14 Apr 2016
Externally published	Yes

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title = "Phase stability and dynamics of hybrid organic-inorganic crystals [(CH3)3PH][SbCl4] and [(CH3)3PH][SbBr4]: A computational and NMR approach",

abstract = "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.",

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doi = "10.1039/c6ce00160b",

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T1 - Phase stability and dynamics of hybrid organic-inorganic crystals [(CH3)3PH][SbCl4] and [(CH3)3PH][SbBr4]

T2 - A computational and NMR approach

AU - Wojtaś, Maciej

AU - Bil, Andrzej

AU - Gagor, Anna

AU - Medycki, Wojciech

AU - Kholkin, Andrei L.

PY - 2016/4/14

Y1 - 2016/4/14

N2 - 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.

AB - 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.

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DO - 10.1039/c6ce00160b

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ER -

Phase stability and dynamics of hybrid organic-inorganic crystals [(CH₃)₃PH][SbCl₄] and [(CH₃)₃PH][SbBr₄]: A computational and NMR approach

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