Energetic Salts of Cubane-1,4-Dimethylnitrocarbamate

IF 4.3 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Pub Date : 2024-10-19 DOI:10.1021/acs.inorgchem.4c03665

Andreas Bartonek, Thomas M. Klapötke, Burkhard Krumm

引用次数: 0

Abstract

Several salts of cubane-1,4-dimethylnitrocarbamate (CMNC) were synthesized. The divalent CMNC is deprotonated by alkaline, alkaline earth metal, and nonmetal bases to form the corresponding salts. The compounds were characterized and analyzed by multinuclear NMR and IR spectroscopy, mass spectrometry, elemental analysis, single crystal X-ray, and thermoanalytical techniques. The energies of formation for the salts were calculated using Gaussian. Detonation performances were calculated with the Explo5 (V6.03) computer code. The sensitivities toward impact and friction were determined and compared to the neutral CMNC.

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1,4-二甲基硝基氨基甲酸酯的能量盐

我们合成了几种 1,4-二甲基硝基氨基甲酸立方酯（CMNC）盐。二价 CMNC 通过碱性、碱土金属和非金属碱的去质子化作用生成相应的盐。通过多核核磁共振和红外光谱、质谱、元素分析、单晶 X 射线和热分析技术对这些化合物进行了表征和分析。使用高斯计算了盐的形成能量。引爆性能用 Explo5（V6.03）计算机代码计算。确定了对冲击和摩擦的敏感性，并与中性 CMNC 进行了比较。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Inorganic Chemistry 化学-无机化学与核化学

CiteScore

7.60

自引率

13.00%

发文量

1960

审稿时长

1.9 months

期刊介绍： Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.