Interaction between Nitromethane and Amino,Hydroxyl Compounds

The interaction between nitromethane and ethylene diamine,ethylene glycol,1,1-diamino propane were studied by implementing density functional theory(DFT) at the B3LYP/6-311++G** level.Based on the basis-set-superposition error and zero-point-energy calibration,their interaction energy were obtained.Results show that the interaction energy between nitromethane and propane-1,1,3-triol is-19.90kJ/mol.By adding trace of propane-1,1,3-triol,the thermostability of nitromethane can be increased.By thermogravimetric analysis,the completely-mass-loss temperature of nitromethane is obviously increased by adding 4.2% of propane-1,1,3-triol.