几种多氮杂环高能化合物的光电子能谱与紫外吸收光谱

Photoelectron Spectroscopy and UV Absorption Spectroscopy Studies on Some Nitrogen Catenation Compounds

多氮杂环化合物由于含氮量高,具有很高的生成焓,而且分解产物一般不会对环境造成污染,因此这类化合物用于环境友好的炸药和推进燃料的前景十分诱人,成为当前高能量材料的研究热点之一.利用紫外光电子能谱实验手段和量子化学计算研究了四种多氮杂环化合物[1H-tetrazole(1),5-aminotetrazole(2),1,5-diaminotetrazole(3),1,4-bis(1-methyltetrazol-5-yl)-1,4-dimethyl-2-tetrazene(4)]的电子结构,提供了这些化合物的电离能:实验结果表明四个化合物的第一电离能分别为:11.22,9.40,9.27,9.18eV;同时报道了这四个化合物在乙氰溶液中的紫外吸收光谱:化合物1～3均只有一个紫外吸收峰带,分别为193,216,218nm,化合物4在230和298nm出现了两个吸收带.

Compounds with a backbone of directly linked nitrogen atoms have high nitrogen concentration and high formation enthalpy. The end product of a propulsion or explosion of these compounds contained mainly molecular nitrogen. Therefore, the study on them as potential environment-friendly propellants and explosives was of great interest recently. In this paper, the ionization potentials of 1H-tetrazole （1）, 5-aminotetrazole （2）, 1,5-diaminotetrazole （3） and 1,4-bis（1-methyltetrazol-5-yl）-1,4-dimethyl-2-tetrazene （4） were reported, which were recorded by photoelectron spectroscopy. The experiment gave the ionization potentials of the four compounds as 11.22, 9.40, 9.27, 9.18 eV respectively. The UV absorption spectra showed that there was only one absorption band in compounds 1-3, at 193, 216, 218 nm respectively, while compound 4 had two UV absorption bands at 230 and 298 nm.