Scholarlink

<p>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.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

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

  • 期刊论文

  • 发表日期：

    2025年2月1日

查看全文
  • D. V. Khakimov,
  • T. S. Pivina

摘要

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.