二苯硫醚类药物的量子化学 CNDO/2计算初探

Quantum chemistry CNDO/2 calculation of bis—(substituted—2—hydroxyphenyl)—sulphides

我们对二苯硫醚类药物进行了量子化学 CNDO/2计算。分析其结果发现有较强的规律性:有药放的分子其羟基上的氧的负电荷密度较低,氢上正电荷密度较高,碳氧间的双原子能量贡献的值低,氢氧间双原子能量贡献小,从而说明在药效的分子中酚阴离子容易形成。对上述规律,从取代基的诱导效应和ρ—π共轭理论给予了解释。

Quantum chemistry CNDO/2 calculation of bis-(substituted-2-hydroxyphenyl)-sul- phides was made.It is found that there is a regularity:The moleculs,which are active against schistosoma japonica,possess lower negative electric charge density at oxygen atoms and higher positive electric charge density at hydrygen atoms.The double-atom energy at the C-O bond contributes the larger value and the double-energy at the O-H bond contributes the smaller value.So the more easily phenolic anion forms.We may explain the abore regularity by means of p -π conjugate or induced effect.