This article reports studies on mass transfer and kinetics of nitration of nitrobenzene at high
concentrations of sulfuric acid in a batch reactor at different temperatures. The effects of …

摘要运用密度泛函理论(DFT) 和半经验MO-PM3 方法研究了NO2 气相硝化金刚烷反应机理.
计算结果表明, NO2 不能直接取代金刚烷H; 在B3LYP/6-311++ G (3df, 2pd)//B3LYP/6-31G …

Reaction profiles of the isomeric nitration of toluene with nitronium ion were studied.
Stationary points including three isomeric transition states were successfully located and …

摘要运用密度泛函理论(DFT), 研究了吸电子氟基和供电子羟基在取代甲苯的α-H 以后, 其邻, 间,
对各位次进行硝化反应的速控步骤, 在B3LYP/6-311G** 水平上, 计算了该速控步骤基元反应各 …

Систематизированы и обобщены экспериментальные данные по селективности
реакции нитрования алкилбензолов в трифторуксусной кислоте. Квантовохимический …

Mononitrotoluene (MNT) was incorporated into solvated reaction systems and was
subjected to subsequent nitration (electrophilic and free radical substitution) to obtain …

Аннотация Исследованы реакции электрофильного замещения (нитрование и
бромирование) в бензоле и его некоторых моно-и диалкильных производных с …

The density functional theory (DFT) and semi-empirical MO-PM3 methods were employed to
study the reaction mechanism of the nitration of adamantane with NO 2. The calculated …

The geometric parameters of stationary points on the potential surface energy of the
chlorination reaction of nitrobenzene in the presence of Aluminium chloride as catalyst were …

The rate determining steps of isomeric ortho, meta and para nitrations of fluorobenzene and
chlorobenzene have been theoretically investigated at the B3LYP/6‐311G* level. Stationary …