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利用密度泛函理论方法,在B3LYP/6-311++G**水平下研究了硝基甲烷与乙二胺、乙二醇、1,1-二氨基丙烷和1,1,3-丙三醇的相互作用。通过基组重叠误差和零点能校正,得到它们的相互作用能。结果表明,硝基甲烷与1,1,3-丙三醇的相互作用能为-19.90kJ/mol;含有多羟基的化合物可增加硝基化合物的热稳定性。通过热重分析方法检测添加1,1,3-丙三醇前后硝基甲烷的完全失重温度,发现添加微量1,1,3-丙三醇可明显提高硝基甲烷的完全失重温度和热稳定性。计算结果与实验数据吻合。
The effects of nitromethane with ethylenediamine, ethylene glycol, 1,1-diaminopropane and 1,1,3-propanetriol were studied at the B3LYP / 6-311 ++ G ** level using density functional theory Alcohol interaction. Through the base set of overlapping error and zero can be corrected to get their interaction energy. The results showed that the interaction energy between nitromethane and 1,1,3-propanetriol was -19.90kJ / mol. The polyhydroxy-containing compounds increased the thermal stability of nitro compounds. Thermogravimetry was used to detect the complete weight loss temperature of nitromethane before and after addition of 1,1,3-propanetriol. It was found that the addition of a trace amount of 1,1,3-propanetriol significantly increased the complete weight loss temperature and thermal stability of nitromethane Sex. The calculated results are in good agreement with the experimental data.