含能材料2025，Vol.33Issue(6)：610-616,7.DOI:10.11943/CJEM2025009
TDI体系固化反应原位拉曼光谱研究及密度泛函理论计算
In-Situ Raman Spectroscopic Studies and Density Functional Theory Calculations of the TDI Curing Reaction
摘要
Abstract
To explore the application of in-situ spectroscopy for monitoring the curing reaction of energetic materials by using tol-uene diisocyanate(TDI)as curing agent,both In-situ Raman and infrared(IR)spectroscopy were employed to study the spec-tral changes before and after the curing reaction of 3,3-bis(azidomethyl)oxetane-tetrahydrofuran co-polyether(PBT)-TDI sys-tem.The Raman bands suitable for quantitative monitoring of the curing process were analyzed,and the results were evaluated.The vibrational modes of the Raman bands of reactants and products were identified using the density functional theory(DFT)method.The correlation between the curing reaction results obtained from IR and Raman spectroscopy was also discussed.Re-sults show that the peak of 1534 cm-1 in Raman spectroscopy of the PBT-TDI system exhibits a low signal-to-noise ratio,making it unsuitable for quantitative analysis.The reaction degree calculated from the peak of 1743 cm-1 in Raman spectroscopy is signif-icantly higher than that derived from the peak of 2269 cm-1 in IR spectroscopy.The peak of 1505 cm-1 in Raman spectroscopy is associated with the stretching vibration of the isocyanate(NCO)group.The difference in the degree of reaction between Raman and IR is due to the number of individual NCO groups in the TDI molecules that participate in the reaction.The two methods play complementary roles in monitoring the curing process.关键词
甲苯二异氰酸酯(TDI)/固化反应/红外光谱/拉曼光谱/密度泛函理论Key words
toluene diisocyanate(TDI)/curing reaction/IR spectroscopy/Raman spectroscopy/DFT method分类
军事科技引用本文复制引用
洪天骄,康燕,田鹏飞,轩福贞..TDI体系固化反应原位拉曼光谱研究及密度泛函理论计算[J].含能材料,2025,33(6):610-616,7.基金项目
国家自然科学基金(22178110,52321002) （22178110,52321002）
上海市科委基础重大项目(22JC1400600) National Nature Science Foundation of China(Nos.22178110,52321002) （22JC1400600）
Basic Research Program of Science and Technology Commission of Shanghai Municipality(22JC1400600) （22JC1400600）
