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本文对二苯硫醚类药物进行了CNDO/2量子化学计算,发现凡有药效的分子其羟基氧上负电荷密度较低,氢上正电荷密度较高;碳氧键能较大,氢氧键能较小。对上述规律,从取代基的诱导效应和P—π共轭效应给予了解释。
In this paper, CNDO / 2 quantum chemistry calculation of diphenyl sulfide drugs found that any effective molecule has a lower negative charge density on the hydroxyl oxygen and a higher positive charge density on hydrogen; Oxygen bond can be smaller. The above rules, from the induction of substituent effects and P-π conjugate effect is given explanation.