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对 3 酰基 2 ,4 吡咯烷二酮 (1)及其N 酰基衍生物 (2 )的各种异构体 (a -e)分别进行了HF/6 31G和HF/6 31G 水平上的优化计算 ,并考虑电子相关效应 (MP2 /6 31G )对其能量进行了校正 ,探讨了计算水平对体系相对稳定性的影响。HF/6 31G 及MP2 /6 31G 上的计算结果表明 1d和 2a分别为化合物 1和 2的最稳定结构形式 ,与实验观察到的结果一致。同时对N 位取代酰基引起的优势结构的变化给出了较合理的解释。
Various isomers (a-e) of 3 acyl 2, 4 pyrrolidinedione (1) and its N-acyl derivative (2) were optimized at HF / 6 31G and HF / 6 31G levels, respectively , And its energy is corrected considering the electron correlation effect (MP2 / 6 31G), and the influence of calculation level on the relative stability of the system is also discussed. The calculated results on HF / 6 31G and MP2 / 6 31G show that 1d and 2a are the most stable structures of compounds 1 and 2, respectively, consistent with the experimental observations. At the same time, it gives a more reasonable explanation for the change of the dominant structure caused by the N-substituted acyl group.