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

^*Šī darba korespondējošais autors

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

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

11 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	2413-2424
Lapu skaits	12
Žurnāls	CrystEngComm
Sējums	18
Izdevuma numurs	14
DOIs	https://doi.org/10.1039/c6ce00160b
Publikācijas statuss	Publicēts - 14 apr. 2016
Ārēji publicēts	Jā

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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.",

author = "Maciej Wojta{\'s} and Andrzej Bil and Anna Gagor and Wojciech Medycki and Kholkin, \{Andrei L.\}",

note = "Publisher Copyright: {\textcopyright} The Royal Society of Chemistry 2016.",

year = "2016",

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doi = "10.1039/c6ce00160b",

language = "English",

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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. / Wojtaś, Maciej; Bil, Andrzej; Gagor, Anna u.c.
(gadā): CrystEngComm, Sēj. 18, Nr. 14, 14.04.2016, lpp. 2413-2424.

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

TY - JOUR

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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