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以甘氨酸酐 (DKP) 为研究对象, 用密度泛函理论B3LYP/6-31G基组对DKP热解过程中的各反应物、过渡态、中间体及产物进行结构优化和频率计算, 并采用热重-红外联用仪对DKP进行实验.研究结果表明, 初反应以R2-1为主, R1-1也将占据部分比例.R2-1的次反应分为R2-2和R2-7这2条路径, 其中R2-2放热较多, 为主导反应, 其最终产物NH3将占据较大比例.R2-7的最终产物HNCO和初反应R1-1的最终产物HCN也有少量生成.最后将实验结果与理论计算结果进行对比, 发现吻合度较好.“,”2, 5-diketopiperazines (DKPs) are investigated as a research object by using DFT B3 LYP/6-31 G. All the reactants, transition states, intermediates and products during the pyrolysis are optimized and their frequencies are calculated. The experiment is conducted using a thermogravimetric analyzer coupled with a Fourier transform infrared spectrometer (TG-FTIR). The results show that at the beginning of the reaction, the main pathway is R2-1, R1-1 also occupies a small proportion. R2-1 includes 2 secondary pathways:R2-2 and R2-7, in which the first one lose more energy, hence it is the dominant reaction, NH3 accounts for the largest percentage in the final nitrogen-containing products. HNCO and HCN, the final production of R2-7 and R1-1 will also being produced a little. Then the results of experiment are compared with the results of calculation, and the matching degree is relatively high.