乙二胺和二乙三胺盐：晶体结构的建模和生成焓的估计

IF 1.7 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Russian Chemical Bulletin Pub Date : 2025-03-27 DOI:10.1007/s11172-025-4527-4

D. V. Khakimov, T. S. Pivina

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引用次数: 0

摘要

基于量子化学方法和原子-原子势，模拟了多种二胺和三胺盐（乙二胺、二乙三胺、4-甲基二乙三胺和4-硝基二乙三胺）的分子和晶体结构。预测了盐类新的多态修饰。测定了化合物的热化学参数。计算出的固相生成焓与某些化合物的已知实验数据吻合得很好。

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Salts of ethylenediamine and diethylenetriamines: modeling of crystal structure and estimation of enthalpies of formation

Based on quantum chemistry methods and atom-atom potentials, the molecular and crystal structures of a number of salts of diamines and triamines (ethylenediamine, diethylenetriamine, 4-methyldiethylenetriamine, and 4-nitrodiethylenetriamine) were modeled. New polymorphic modifications of salts were predicted. The thermochemical parameters of the compounds were assessed. The calculated enthalpies of formation in the solid phase coincide well with the experimental data known for some compounds.

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来源期刊

Russian Chemical Bulletin 化学-化学综合

CiteScore

2.70

自引率

47.10%

发文量

257

审稿时长

3-8 weeks

期刊介绍： Publishing nearly 500 original articles a year, by leading Scientists from Russia and throughout the world, Russian Chemical Bulletin is a prominent international journal. The coverage of the journal spans practically all areas of fundamental chemical research and is presented in five sections: General and Inorganic Chemistry; Physical Chemistry; Organic Chemistry; Organometallic Chemistry; Chemistry of Natural Compounds and Bioorganic Chemistry.