Synthesis, structural phase transition, and characterization of potassium hydrogen bis-dichloroacetate

Potassium hydrogen bis-dichloroacetate ( 1 ) was synthesized and separated as crystals. Differential scanning calorimetry (DSC) measurement reveals that this compound undergoes a reversible phase transition at about 259 K with a heat hysteresis of 23.5 K. Dielectric anomaly observed at 260 K in the...

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Bibliographic Details
Published in:Structural chemistry 2018-12, Vol.29 (6), p.1739-1744
Main Authors: Li, Shi-Geng, Long, Bai-Hua, Liu, Ru-Tie, Xiong, Xiang
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Computer Applications in Chemistry
Crystal structure
Crystals
Original Research
Parameters
Phase transitions
Physical Chemistry
Potassium
Single crystals
Structural analysis
Theoretical and Computational Chemistry
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Summary:Potassium hydrogen bis-dichloroacetate ( 1 ) was synthesized and separated as crystals. Differential scanning calorimetry (DSC) measurement reveals that this compound undergoes a reversible phase transition at about 259 K with a heat hysteresis of 23.5 K. Dielectric anomaly observed at 260 K in the heating process further confirms the phase transition. The room temperature X-ray single-crystal structure determination indicates that 1 crystallizes in the monoclinic crystal system with a centrosymmetric space group P 2 1 / c , and cell parameters are a  = 6.240(1), b  = 23.177(4), c  = 7.335(1) Å, β  = 106.938(1)°, V  = 1014.8(3) Å 3 , and Z  = 4. In the low temperature phase, 1 also crystallizes in monolinic with space group P 2 1 / c , and cell parameters are a  = 6.180(1), b  = 22.988(2), c  = 7.200(1) Å, β  = 108.098(1)°, V  = 972.4(1) Å 3 , and Z  = 4. The structural phase transition is dominating caused by the torsion of bond angles.
ISSN:1040-0400
1572-9001
DOI:10.1007/s11224-018-1150-0