通过原位红外实验(In-situ FTIR)研究了关键活性基团在低温氧化过程中含量变化，初步得出各官能团间转化规律，进一步借助量子化学理论，利用GaussView 6.0及Gaussian 16对构建的煤分子模型开展结构优化、过渡态构型分析、热力学参数及内禀反应坐标(IRC)计算，从宏观及微观两个层面全面深入构建煤低温氧化过程活性基团转化规律及反应路径。结果表明：煤低温氧化过程中—CH₃、—CH₂—能够转化成—CHO、—COOH、—OH等含氧官能团结构；煤中关键活性基团同O₂反应过程为吸热反应，需外界提供热量；同·OH反应为放热反应，但过程初期依赖煤中原始·OH。

This study employed the in-situ infrared experiment (In-situ FTIR) to investigate the content changes of key active functional groups during the low-temperature oxidation process so as to obtain the transformation patterns between functional groups. Based on the quantum chemistry theory, we conducted structural optimization, transition state configuration analysis, thermodynamic parameter calculations and intrinsic reaction coordinate (IRC) computations on the constructed coal molecular models by using GaussView 6.0 and Gaussian 16. This serves for a comprehensive understanding of the evolution patterns and reaction pathways of active functional groups during coal low-temperature oxidation at both macroscopic and microscopic levels. Results reveal that —CH₃, —CH₂— in coal could transform into oxygen-containing functional groups such as —CHO, —COOH, —OH during low-temperature oxidation. The reactions of key active functional groups in coal with O₂ were found to be endothermic, requiring external heat input, while those with ·OH were exothermic, albeit initial dependance on the original ·OH in coal. This research contributes to the further understanding of the mechanism underlying low-temperature oxidation of coal.