Elliott George M, Boatz Jerry A, Gordon Mark S
Department of Chemistry, Iowa State University and Ames National Laboratory, Ames, Iowa 50014, United States.
Aerospace Systems Directorate, Air Force Research Laboratory, Edwards Air Force Base, California 93524, United States.
J Phys Chem A. 2024 Oct 17;128(41):8845-8855. doi: 10.1021/acs.jpca.4c03190. Epub 2024 Oct 4.
The mechanism by which the 2-hydroxyethylhydrazinium nitrate (HEHN) ionic liquid (IL) dissociates via the formation and loss of nitric acid is investigated utilizing the effective fragment potential (EFP) method and various methods. Additionally, the interactions that dictate the stability of the HEHN IL and contribute to the formation of nitric acid are further assessed using the quasi-atomic orbital (QUAO) bonding analysis. From this work, it is suggested that the formation of nitric acid is dictated by the presence of hydrogen-bonding interactions which appear to become increasingly ionic in nature as the system approaches the bulk, limiting the formation of nitric acid.
利用有效片段势（EFP）方法和各种方法，研究了硝酸2-羟乙基肼鎓（HEHN）离子液体（IL）通过硝酸的形成和损失而解离的机制。此外，使用准原子轨道（QUAO）键合分析进一步评估了决定HEHN IL稳定性并有助于硝酸形成的相互作用。从这项工作中可以看出，硝酸的形成取决于氢键相互作用的存在，随着系统接近本体，这种相互作用在性质上似乎越来越离子化，从而限制了硝酸的形成。
