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    汤炜, 朱正华, 陈孔常. 反应性染料结构与性能间的关系Ⅵ.应用SCF-MO方法研究反应性染料的活泼性[J]. 华东理工大学学报(自然科学版), 1987, (3).
    引用本文: 汤炜, 朱正华, 陈孔常. 反应性染料结构与性能间的关系Ⅵ.应用SCF-MO方法研究反应性染料的活泼性[J]. 华东理工大学学报(自然科学版), 1987, (3).

    反应性染料结构与性能间的关系Ⅵ.应用SCF-MO方法研究反应性染料的活泼性

    • 摘要: 利用NMO方法和SCF-MO方法,计算了14个模拟化合物(模拟反应性染料和模拟反应性染料-纤维化合物)的超离域度S_(rN)、电荷密度。讨论了利用SCF-MO方法计算S_(rN)的过程。基于Klopman理论和福井谦一关于“超离域度”的理论,本文认为,反应性染料及其染色物的磁性水解反应过程,属于轨道控制类型。

       

      Abstract: The authors calculated the superdelocalizabilities and charge densities of 14 model reative dyes and model reactive dye-cellulose compounds by the HMO and SCF-MO me- thods. Hydrolysis of such compounds has been discussed based on Klopman and Fukui's theories of superdelocalizability. The authors have proposed that, in the case of alkaline hydrolysis of reactive dyes and dyed materials, the activity be controlled by the interac- ting orbitals. Superdelocalizability is a good active index for hydrolysis of reactive dyes and dyed materials.

       

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