摘要
用半经验量子化学方法MNDO并结合广义微扰理论,在考虑二烯和亲二烯的两对前线轨道相互作用的基础上,研究了不对称Diels-Alder反应不同反应途径的相互作用能,用相互作用能预测了反应优势产物,定量地计算出了不同产物的比例,结果表明理论预测与实验结果一致。
Based on intereactions of two pairs of the frontier molecularorbitals of dienophile and diene,energy of orbitalintereactions of variouspaths in unsymmetrical cycloadditions has been calculated using quantumchemical semi-empirical method MNDO and generalized perturbation theory.Regioselectivity predicted by the energy is excellent agreement withexperimental results.Concept of the intereaction energy has analysed theradio of two products in quantitative level.In addition, transition stateof the Diels-Alder reaction is also discussed.
出处
《湘潭大学自然科学学报》
CAS
CSCD
1992年第1期71-77,共7页
Natural Science Journal of Xiangtan University
关键词
区域选择性
D-A反应
量子化学
Diels-Alder reaction
generalized perturbation theory
transition state
frontier molecular orbital
semi-empirical method
energy of orbital intereaction
regioselectivity
