Exploring the reaction mechanisms of the cutting-edge hydrogen bond donor Allantoin-isocyanate precursor, with a comparative analysis utilizing density functional theory (DFT)

IF 5.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering: B Pub Date : 2026-04-01 Epub Date: 2026-01-02 DOI:10.1016/j.mseb.2025.119153

Jigneshkumar Thakkara , Nishant Pandya , Kalpana Devi , K.K. Singh

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Abstract

Researchers are investigating self-healing polymers inspired by the regenerative properties observed in biological systems, with a particular focus on allantoin hexamethylene diisocyanate (APY), synthesized via condensation polymerization. Thermogravimetric analysis (TGA) confirmed the organic nature of APY. Fourier-transform infrared spectroscopy (FTIR) indicated a 92 % correlation with allantoin reference spectra, while Nuclear Magnetic Resonance (NMR) analysis revealed an allantoin content of 89.73 %. Furthermore, flow injection mass spectrometry (FIMS) detected soluble allantoin, and Pyrolysis Gas Chromatography/Mass Spectrometry (Py-GC/MS) identified the presence of hexamethylene diisocyanate (HDI). Structural optimizations of allantoin and HDI were performed using Gaussian 16 software, employing density functional theory (DFT), which demonstrated that these compounds could function as both hydrogen bond donors and acceptors.

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利用密度泛函理论（DFT）对比分析前沿氢键供体异氰酸尿囊素前体的反应机理

研究人员正在研究自愈聚合物，灵感来自于在生物系统中观察到的再生特性，特别关注通过缩聚合成的尿囊素六亚甲基二异氰酸酯（APY）。热重分析（TGA）证实了APY的有机性质。傅里叶变换红外光谱（FTIR）与尿囊素参考光谱的相关性为92%，核磁共振（NMR）分析显示尿囊素含量为89.73%。此外，流动注射质谱法（FIMS）检测到可溶性尿囊素，热解气相色谱/质谱法（Py-GC/MS）检测到六亚甲基二异氰酸酯（HDI）的存在。利用Gaussian 16软件，采用密度泛函理论（DFT）对尿囊素和HDI进行结构优化，结果表明，这两种化合物既可以作为氢键供体，也可以作为氢键受体。

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来源期刊

Materials Science and Engineering: B 工程技术-材料科学：综合

CiteScore

5.60

自引率

2.80%

发文量

481

审稿时长

3.5 months

期刊介绍： The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.