3-酰基-2,4-吡咯烷二酮及其N-酰基衍生物相对稳定性的理论计算  

Theoretical Studies on Relative Stability of 3-Acetyl Pyrrolidine-2,4-dione and its N-acetyl Derivative

作　　者：邹建卫[1] 商志才[1] 朱龙观[1] 俞庆森[1] 吴念慈[1] 

机构地区：[1]浙江大学化学系,杭州310027

出　　处：《Chinese Journal of Structural Chemistry》2000年第5期368-370,共3页结构化学（英文）

摘　　要：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。In the present paper, \$Ab initio\$ calculations have been performed for five tautomers (a-e) of 3-acetyl pyrrolidine-2,4-dione (1) and its N-acetyl derivative (2) by using 6-31G and 6-31G ** basis sets at Hartree-Fock level, electronic correlation effects are also considered through MP2/6-31G ** single-point energy calculations. The results obtained from HF/6-31G ** and MP2/6-31G ** calculations show that 1d and 2a are the most stable tautomeric forms for compounds 1 and 2 respectively, which are in good agreement with the experimental results. The influences of \$N\$-acetyl substituent group on the relative stability of the tautomers are discussed.\;

关 键 词：3-酰基-2 4-吡咯烷二酮 互变异构 从头算 

分 类 号：O621.1[理学—有机化学]