A Solid-Solid Phase Transformation of Triclabendazole at High Pressures

A Solid-Solid Phase Transformation of Triclabendazole at High Pressures

Triclabendazole is an effective medication to treat fascioliasis and paragonimiasis parasitic infections. We implemented a reliable quantum mechanical method which is density functional theory at the level of ωB97XD/6-31G* along with embedded fragments to elucidate stability and phase transition bet...

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Bibliographic Details
Main Authors: Imran Ali, Jiequn Tang, Yanqiang Han, Zhiyun Wei, Yongli Zhang, Jinjin Li
Format: Article
Language:English
Published: MDPI AG 2022-02-01
Series:Crystals
Subjects:
triclabendazole
high pressures
Gibbs free energy
phase transformation
crystal structures
Raman and FT-IR spectroscopy
Online Access:https://www.mdpi.com/2073-4352/12/2/300

Internet

https://www.mdpi.com/2073-4352/12/2/300

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