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用MNDO法全优化了二硝基重氮酚(DDNP)和某些相关物的几何构型,计算了它们的电子结构。结果表明:DDNP在环式氧化偶氮构型下比在重氮醌型下具有较低的分子总能量;氧化偶氮五员环与苯环共平面,2号和4号位两个硝基面与苯环面之间的夹角分别约为75°和78°。综合分析比较DDNP和相关物的构型参数、原子上净电荷和~(13)C NMR谱实验,认为环式氧化偶氮型用于描述DDNP的分子结构更为合适。本文还从实验和理论上阐明了硝基与芳环间存在较大夹角是分子结构中的常见现象。
The geometric configurations of dinitro diazophenol (DDNP) and some related compounds were optimized by MNDO method, and their electronic structures were calculated. The results show that DDNP has a lower total molecular energy in the cyclic azo configuration than in the diazoquinone type. The oxidized azo five-membered ring is coplanar with the phenyl ring and two nitro groups The angle between the plane and the benzene ring surface is about 75 ° and 78 °, respectively. Through comprehensive analysis and comparison of the configuration parameters of DDNP and related materials, net atomic charge and ~ (13) C NMR spectroscopy experiments, it is considered that the cyclic azo form is more suitable for describing the molecular structure of DDNP. This paper also clarified experimentally and theoretically that there is a large angle between the nitro group and the aromatic ring is a common phenomenon in the molecular structure.