Theoretical and Experimental Insights into the Dissociation of 2-Hydroxyethylhydrazinium Nitrate Clusters Formed via Electrospray,The Journal of Physical Chemistry A

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Theoretical and Experimental Insights into the Dissociation of 2-Hydroxyethylhydrazinium Nitrate Clusters Formed via Electrospray
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-02-19 00:00:00 , DOI: 10.1021/acs.jpca.7b12072
Amanda L. Patrick ₁ , Kristen M. Vogelhuber _{1,

2} , Benjamin D. Prince ₁ , Christopher J. Annesley ₁

Affiliation

Ionic liquids are used for myriad applications, including as catalysts, solvents, and propellants. Specifically, 2-hydroxyethylhydrazinium nitrate (HEHN) has been developed as a chemical propellant for space applications. The gas-phase behavior of HEHN ions and clusters is important in understanding its potential as an electrospray thruster propellant. Here, the unimolecular dissociation pathways of two clusters are experimentally observed, and theoretical modeling of hydrogen bonding and dissociation pathways is used to help rationalize those observations. The cation/deprotonated cation cluster [HEH₂ – H]⁺, which is observed from electrospray ionization, is calculated to be considerably more stable than the complementary cation/protonated anion adduct, [HEH + HNO₃]⁺, which is not observed experimentally. Upon collisional activation, a larger cluster [(HEHN)₂HEH]⁺ undergoes dissociation via loss of nitric acid at lower collision energies, as predicted theoretically. At higher collision energies, additional primary and secondary loss pathways open, including deprotonated cation loss, ion-pair loss, and double-nitric-acid loss. Taken together, these experimental and theoretical results contribute to a foundational understanding of the dissociation of protic ionic liquid clusters in the gas phase.

中文翻译：

通过电喷雾形成的2-羟基乙基肼硝酸盐簇解离的理论和实验研究

离子液体用于多种应用，包括用作催化剂，溶剂和推进剂。具体而言，已经开发了硝酸2-羟乙基肼鎓盐（HEHN）作为用于太空应用的化学推进剂。HEHN离子和簇的气相行为对于理解其作为电喷雾推进器推进剂的潜力非常重要。在这里，实验观察到两个群集的单分子解离途径，并使用氢键和解离途径的理论模型来帮助合理化这些观察结果。从电喷雾电离中观察到，阳离子/去质子化的阳离子簇[HEH ₂ – H] ⁺比互补阳离子/质子化的阴离子加合物[HEH + HNO _3]稳定得多] ⁺，这是实验性观察不到的。碰撞激活后，较大的团簇[（HEHN）₂ HEH] ⁺通过在较低的碰撞能量下损失硝酸而解离，这是理论上预测的结果。在较高的碰撞能量下，会打开其他主要和次要损失途径，包括去质子化的阳离子损失，离子对损失和双硝酸损失。总之，这些实验和理论结果有助于对质子离子液体团簇在气相中的解离有一个基本的了解。

更新日期：2018-02-19

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