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介电弛豫光谱研究乙琥胺形成玻璃的分子动力学。

Molecular Dynamic in Ethosuximide Glass Forming Pharmaceutical as Studied by Dielectric Relaxation Spectroscopy.

机构信息

Institute of Nuclear Physics Polish Academy of Sciences, Kraków PL-31342, Poland.

Institute of Nuclear Physics Polish Academy of Sciences, Kraków PL-31342, Poland.

出版信息

J Pharm Sci. 2019 Jan;108(1):102-108. doi: 10.1016/j.xphs.2018.06.030. Epub 2018 Sep 7.

DOI:10.1016/j.xphs.2018.06.030
PMID:30009796
Abstract

Polymorphism and molecular dynamics of ethosuximide with molecules of left- and right-handed chirality have been studied in detail using dielectric spectroscopy. Density functional theory calculations of molecular conformations and dimer formation were performed to aid the interpretation of measurements. Moving window correlation analysis of the imaginary part of dielectric permittivity spectra allowed us to complete the monotropic system of phases found by the differential scanning calorimetry method. Extra transition connected with freezing-in/activation of slow molecular motions was identified in partially ordered crystal CrI phase. In high-temperature orientationally disordered CrI and in low-temperature conformationally disordered CrI phases, 2 relaxation processes were detected at frequency range below 10 Hz. In glass of CONDIS CrI, β-relaxation was identified.

摘要

已使用介电光谱法详细研究了具有左、右手手性分子的乙琥胺的多晶型现象和分子动力学。为了帮助解释测量结果,还进行了分子构象和二聚体形成的密度泛函理论计算。通过对介电常数虚部的移动窗口相关分析,我们完成了差示扫描量热法发现的单型体系的相变。在部分有序的 CrI 相中,与慢分子运动的冻结/激活相关的额外转变被识别出来。在高温无定形的 CrI 和低温构象无序的 CrI 相中,在低于 10 Hz 的频率范围内检测到 2 个弛豫过程。在 CONDIS CrI 玻璃中,识别出了β-松弛。

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