1-烯丙基-3-甲基咪唑-5-氨基四氮酸盐绿色能源燃料的设计与评价

IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Sreelekshmi Karunakaran Radhika, Raji Saraswathi, Deepthi Thomas, Vijayalakshmi Kunduchi Periya, Prabhakaran Kuttan
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引用次数: 0

摘要

采用量子化学方法研究了具有1-烯丙基-3-甲基咪唑阳离子和5种不同阴离子的新型高能离子液体(EILs),从结合能、生成热和HOMO-LUMO能隙等方面确定了它们的能态。首次合成了1-烯丙基-3-甲基咪唑-5-氨基四氮酸盐(AMIMAT),这是一种具有良好能量特性的室温离子液体。AMIMAT的热分解机理被认为是一个双分子亲核取代(SN2)反应,并通过DFT研究得到进一步的补充。采用Kissinger-Akahira-Sunose (KAS)法和Ozawa-Flynn-Wall (FWO)法测定了AMIMAT的分解活化能。对AMIMAT与硝酸铵氧化剂作为燃料进行了理论评价,揭示了其作为含能单药燃料的应用前景。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Design and Evaluation of 1-Allyl-3-Methyl Imidazolium-5-Amino Tetrazolate as Green Energetic Fuel

Design and Evaluation of 1-Allyl-3-Methyl Imidazolium-5-Amino Tetrazolate as Green Energetic Fuel

Design and Evaluation of 1-Allyl-3-Methyl Imidazolium-5-Amino Tetrazolate as Green Energetic Fuel

Design and Evaluation of 1-Allyl-3-Methyl Imidazolium-5-Amino Tetrazolate as Green Energetic Fuel

Design and Evaluation of 1-Allyl-3-Methyl Imidazolium-5-Amino Tetrazolate as Green Energetic Fuel

Novel energetic ionic liquids (EILs) having 1-allyl-3-methyl imidazolium cation with five different energetic anions were investigated by the quantum chemical method to determine their energetic behavior in terms of binding energy, heat of formation, and HOMO–LUMO energy gap. 1-allyl-3-methyl imidazolium-5-amino tetrazolate (AMIMAT), a room temperature ionic liquid (RTIL) with promising energetic characteristics, was synthesized for the first time. The thermal decomposition mechanism of AMIMAT was proposed as a bimolecular nucleophilic substitution (SN2) reaction and is further complemented through DFT studies. The activation energy for the decomposition of AMIMAT was determined experimentally using Kissinger–Akahira–Sunose (KAS) and Ozawa–Flynn–Wall (FWO) methods. The theoretical evaluation of AMIMAT as a fuel with hydroxyl ammonium nitrate oxidizer revealed promising characteristics as a fuel for energetic monopropellant application.

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来源期刊
ChemistrySelect
ChemistrySelect Chemistry-General Chemistry
CiteScore
3.30
自引率
4.80%
发文量
1809
审稿时长
1.6 months
期刊介绍: ChemistrySelect is the latest journal from ChemPubSoc Europe and Wiley-VCH. It offers researchers a quality society-owned journal in which to publish their work in all areas of chemistry. Manuscripts are evaluated by active researchers to ensure they add meaningfully to the scientific literature, and those accepted are processed quickly to ensure rapid online publication.
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