摘要
本文首次用分子力学计算产物或过渡态分子内张力能来估算热力学或动力学,控制不对称合成反应生成的立体异构体的相对比例,并从热力学上推导了这一比例随温度变化公式,而且从实验上得到证明,在有机或药物化学最富有挑战性的领域——不对称合成中具有重要的理论和实际意义。
The asymmetrically synthetic chiral yields were first estimated by intramolecular steric energy of products (in the reaction controlled by thermodynamics or Hammand approach) or transition states (in the reaction controlled by kinetics) calculated by molecular mechanics. The relationship between the ration of steric isomerides and temperatures was established by thermodynamics and tested by synthetic experiments. The above-mentioned methods are very important to the synthetic design of an asymmetric molecule in organic or medicinal chemistry.
出处
《中国药物化学杂志》
CAS
CSCD
1993年第2期79-84,共6页
Chinese Journal of Medicinal Chemistry
关键词
不对称合成
立体异构体
抗胆碱能化合物
Α-氨基膦酸
热力学
分子力学
Asymmetric synthesis
Steric isomerides
Anticholinergic compounds
α-Aminoalkyl-phosphonic acids
Thermodynamics
Molecular mechanics