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首页> 外文期刊>Thermochimica Acta: An International Journal Concerned with the Broader Aspects of Thermochemistry and Its Applications to Chemical Problems >Thermal decomposition of energetic materials 79 Thermal, vibrational, and X-ray structural characterization of metal salts of mono- and di-anionic 5-nitraminotetrazole
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Thermal decomposition of energetic materials 79 Thermal, vibrational, and X-ray structural characterization of metal salts of mono- and di-anionic 5-nitraminotetrazole

机译：高能材料的热分解79单和双阴离子5-nitraminotetrazole的金属盐的热，振动和X射线结构表征

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摘要

The energetic alkali metal salts (Li+, Na+, K+, Rb+, Cs+) of the 5-nitraminotetrazole mono-anion(II) and di-anion(III) were synthesized and their properties compared with neutral 5-nitraminotetrazole(I). The decomposition temperatures by DSC follow the order (III) > (11) > (1), and for the salts of (111) Li+ > Na+ > K+ > Rb+ > Cs+. Both thermal stability trends are consistent with a major role played by the crystal lattice energy. Loss of H2O is detected by TGA in cases where hydrates also form. The crystal and molecular structures of Cs(II) and Rb-3(III)(NCNNO2)(H2O)-H-. were determined by X-ray diffraction. The latter compound is the first structural characterization of (TIT) and also contains the nitrocyanamide anion, NCNNO2-. The compound NCNNO2- appear, to have formed by loss of HN3 from (II) or N-3 from (III) during one of the synthesis attempts of Rb(II). The major atom motions in the IR spectra of (1), (IT), and (III) were assigned on the basis of density functional theory (DFT) using the B3LYP method. Both the IR spectral and crystal structure trends show that increasing the negative charge on the anion primarily shifts the partial double bond character from the C-NNO2 bond to the CN-NO2 bond. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 12]
机译：合成了5-硝氨基四唑单阴离子（II）和二阴离子（III）的高能碱金属盐（Li +，Na +，K +，Rb +，Cs +），并与中性5-硝氨基四唑（I）进行了比较。 DSC的分解温度遵循（III）>（11）>（1）的顺序，对于（111）的盐，Li +> Na +> K +> Rb +> Cs +。两种热稳定性趋势与晶格能量所起的主要作用是一致的。在还形成水合物的情况下，通过TGA检测到H2O的损失。 Cs（II）和Rb-3（III）（NCNNO2）（H2O）-H-的晶体和分子结构。通过X射线衍射确定。后一种化合物是（TIT）的第一个结构特征，还包含硝基氰胺阴离子NCNNO2-。化合物NCNNO2-似乎是由Rb（II）合成尝试之一中的（II）中的HN3丢失或（III）中的N-3丢失而形成的。 （1），（IT）和（III）的IR光谱中的主要原子运动是根据密度泛函理论（DFT）使用B3LYP方法指定的。红外光谱和晶体结构趋势均表明，增加阴离子上的负电荷主要是将部分双键特征从C-NNO2键转变为CN-NO2键。 （C）2002 Elsevier Science B.V.保留所有权利。 [参考：12]

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