含能材料2011，Vol.19Issue(2)：160-164,5.DOI:10.3969/j.issn.1006-9941.2011.02.009
二硝基脲的合成、表征及热力学的理论研究
Synthesis,Characterization and Theoretical Research of Thermodynamics on Dinitrourea
摘要
Abstract
Dinitrourea is an important precursor in the synthesis of the cyclic nitroamine energetic compounds. Dinitrourea was synthesized through nitrification of urea by 100％ HNO3/20％ oleum via mononitrourea as an intermediate. Under the optimal condition: 100％ HNO3/20％ oleum(V/V) =0.6/1 ,temperature of the first stage at -15 ℃ and temperature of the second stage at 5 ℃,reaction time 50 min,the yield of dinitrourea is 83.2％. The structure of dinitrourea was also estimated by a B3LYP method based on 6-31 +G (d,p) basis set and the stable geometric configuration was obtained. The thermodynamic properties at different temperatures were obtained from vibrational analysis,and the relationship between temperature and thermodynamic properties was deducted. Results show that dinitrourea has two stable conformations with energy difference of 12. 621 kJ · mol-1. The calculated vibrational frequencies and intensities of DNU are in good agreement with the experimental values, and the values of Eθ1.m ,Cθp.m and Sθm are increased with increasing of the temperature.关键词
有机化学/二硝基脲/合成/理论计算/几何构型/热力学性质Key words
organic chemistry/ dinitrourea/ synthesis/ theoretical calculation/ geometric configuration/ thermodynamics property分类
军事科技引用本文复制引用
杨建明,余秦伟,薛云娜,李亚妮,葛忠学,吕剑..二硝基脲的合成、表征及热力学的理论研究[J].含能材料,2011,19(2):160-164,5.基金项目
国防"973"项目基金资助(批准号:61 3740202) （批准号:61 3740202）
