甲苯三段硝化的前线轨道理论
Frontier Orbital Theory of 3-Stage Nitration of Toluene
本文运用Hückel分子轨道法(HMO)，计算了甲苯及其硝基衍生物系列分子。发现以苯环各位置上的前线电荷密度( ρHOMO, i)可较好地阐明甲苯三段硝化的位置选择性；m-MNT的ρHOMO, i，和硝化异构物百分含量之间存在良好的线性关系。
Toluene and its nitro derivatives have been calculated by the simple Hückel molecular orbital method (HMO) as given in quantum chemistry. The results show that the positional selectivity in the three-stage nitration process of toluene to TNT can very satisfactorily be interpreted by the frontier orbital theory, and that the composition of isomers formed in nitration of m-nitrotoluene is approximately directly proportional to the π HOMO's electron density at its corresponding ring positions.
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