化学
键离解能
位阻效应
离解(化学)
密度泛函理论
计算化学
二硫键
债券定单
键裂
粘结强度
单一债券
分子
键能
反应性(心理学)
粘结长度
立体化学
有机化学
催化作用
群(周期表)
病理
医学
替代医学
胶粘剂
图层(电子)
生物化学
作者
Yimeng Yang,Haizhu Yu,Xiaohui Sun,Zhi-Min Dang
摘要
The S―S bond cleavage plays an important role in affecting the reactivity or biological activities of disulfide-based compounds. With the aid of density functional theory (DFT) calculations, the present study focuses on predicting the S―S bond dissociation energies (BDEs) of disulfides. The range of BDEs of different types of disulfides was constructed for the first time. It was found that the electronic effect (and especially the conjugation effect) of substituents is predominant in determining the S―S bond strength of disulfides. By contrast, the steric effect is insignificant for most molecules due to the long S―S bond distances. We hope that the present study will benefit the future development of more powerful strategies in activating the S―S bond of disulfides. Copyright © 2015 John Wiley & Sons, Ltd.
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