摘要
采用密度泛函理论(DFT)的B3LYP方法,在6-311G**基组水平上计算多氯代苯胺脱氯加氢反应中苯环上各C原子电荷分布和亲电取代σ配位化合物能量的变化,研究多氯代苯胺脱氯加氢合成3,5-二氯苯胺反应的定位效应.结果表明:多氯代苯胺邻、对位C原子电荷数和σ配位化合物能量明显小于间位C原子的电荷数和σ配位化合物能量,邻、对位会优先发生脱氯取代反应,即理论上朝着生成3,5-二氯苯胺的方向进行.
To understand the orientation effect of polychloroaniline on the electrophilic substitution, the charges of carbon atoms in the benzene ring and the energy of σ complexes formed in the electrophilic substitution were computed by B3LYP, at 6-311G^＊＊ level, according to density functional theory （DFF）. Results showed that ortho- and para-chlorines were preferentially substituted instead of rectachlorines, because the charges of ortho- and para-carbon atoms, the energy of ortho- and para-σ complexes were less than that of meta, and 3,5-dichloroaniline as desired product could be prepared.
出处
《南京工业大学学报（自然科学版）》
CAS
北大核心
2010年第2期16-21,共6页
Journal of Nanjing Tech University(Natural Science Edition)
基金
江苏省科技攻关基金资助项目(BE2004386)
