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Modeling of thermochemical characteristics and crystal structure of mesoionic compounds

机译:中离子化合物的热化学特性和晶体结构建模

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The thermochemical characteristics of a set of 1,2,3,4-oxatriazolium-5-aminides and isomeric 1,2,3,4-tetrazolium-5-olates were investigated experimentally and some of them were modeled. Using Atom-Atom Potentials Method (AAPM), the crystal package and the enthalpy of sublimation of one of the compounds considered were predicted and results were obtained in good agreement with the experimental data.
机译:实验研究了一组1,2,3,4-恶三唑鎓5-氨基化物和异构体1,2,3,4-四唑鎓5-油酸酯的热化学特性,并对其中一些进行了建模。使用原子-原子电势方法(AAPM),预测了所考虑化合物之一的晶体包装和升华焓,并获得了与实验数据非常吻合的结果。

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