Terahertz vibrational analysis and dehydration dynamics of creatine and its monohydrate

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub Date : 2026-05-15 Epub Date: 2026-02-09 DOI:10.1016/j.molstruc.2026.145626

Haifeng Chen , Yongqi Jiang , Xingfeng Yang , Hanhengye Zou , Zhengqi Zha , Yonggui Zha , Zhenqi Zhu

{"title":"Terahertz vibrational analysis and dehydration dynamics of creatine and its monohydrate","authors":"Haifeng Chen , Yongqi Jiang , Xingfeng Yang , Hanhengye Zou , Zhengqi Zha , Yonggui Zha , Zhenqi Zhu","doi":"10.1016/j.molstruc.2026.145626","DOIUrl":null,"url":null,"abstract":"<div><div>Crystalline water molecules are crucial in defining the properties of solid hydrates. The dehydration of hydrates is accompanied by changes in crystal form, which significantly affects their pharmaceutical properties. Creatine monohydrate (CMH) is a typical hydrate system, but the lattice dynamics during dehydration process remains unclear. This study systematically investigates the terahertz (THz) vibration characteristics of creatine (Cr) and its monohydrate. Combined with density functional theory (DFT), it is revealed that the absorption peak at 1.99 THz originates from the molecular framework vibration of Cr, whereas the peak at 2.28 THz is attributed to the hydrogen bonds vibration mediated by crystalline water. By monitoring the spectral evolution during isothermal dehydration, we found that structural relaxation persists in the dehydration product even after the crystal phase transition is complete. The results indicate that THz spectroscopy can sensitively reflect changes in hydration state, providing a new perspective for understanding the microscopic mechanism and quality monitoring.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145626"},"PeriodicalIF":4.7000,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022286026003935","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2026/2/9 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Crystalline water molecules are crucial in defining the properties of solid hydrates. The dehydration of hydrates is accompanied by changes in crystal form, which significantly affects their pharmaceutical properties. Creatine monohydrate (CMH) is a typical hydrate system, but the lattice dynamics during dehydration process remains unclear. This study systematically investigates the terahertz (THz) vibration characteristics of creatine (Cr) and its monohydrate. Combined with density functional theory (DFT), it is revealed that the absorption peak at 1.99 THz originates from the molecular framework vibration of Cr, whereas the peak at 2.28 THz is attributed to the hydrogen bonds vibration mediated by crystalline water. By monitoring the spectral evolution during isothermal dehydration, we found that structural relaxation persists in the dehydration product even after the crystal phase transition is complete. The results indicate that THz spectroscopy can sensitively reflect changes in hydration state, providing a new perspective for understanding the microscopic mechanism and quality monitoring.

Abstract Image

查看原文本刊更多论文

肌酸及其一水化合物的太赫兹振动分析及脱水动力学

结晶水分子对确定固体水合物的性质至关重要。水合物的脱水伴随着晶体形态的变化，这显著影响了它们的药性。一水肌酸（CMH）是一种典型的水合体系，但其脱水过程中的晶格动力学尚不清楚。本研究系统地研究了肌酸（Cr）及其一水合物的太赫兹振动特性。结合密度泛函理论（DFT）发现，1.99 THz处的吸收峰来自于Cr的分子框架振动，而2.28 THz处的吸收峰来自于结晶水介导的氢键振动。通过对等温脱水过程中光谱演化的监测，我们发现即使在晶体相变完成后，脱水产物中仍然存在结构弛豫。结果表明，太赫兹光谱可以灵敏地反映水化状态的变化，为理解水化机理和质量监测提供了新的视角。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.