火炸药学报2011，Vol.34Issue(5)：20-24,5.
4,6-二硝基苯并氧化呋咱(DNBF)合成反应及动力学的理论研究
Theoretical Studies on Reaction and Kinetics of DNBF from TNAB
熊贤锋 1罗阳 1李丽1
作者信息
- 1. 西安近代化学研究所,陕西西安710065
- 折叠
摘要
Abstract
The geometries of all stationary points (reactants,products,and the transition state) involved in the reaction mechanism of preparing the 4,6-dinitrobenzofuroxan(DNBF) from 1-azido-2,4,6-trinitrobenze (TNAB) by the “furoxan mechanism” with a nitrogen molecule elimination are optimized by B3LYP theory with the cc-pVTZ basis sets and their vibretion frequencies are analyzed.The minimum-energy paths are obtained by the intrinsic reaction coordinate (IRC) theory.The rate constants are calculated over a wide temperature region from 200 to 2500 K by TST,TST/Eckart and RRKM(T)/Eckart methods by the Vklab program,respectively.The calculated results show that the tunneling effect is very important to the reaction at low temperatures.关键词
有机化学/4,6-二硝基苯并氧化呋咱(DNBF)/2,4,6-三硝基叠氮苯(TNAB)/过渡态/势能面/速率常数Key words
organic chemistry/ 4, 6-dinitrobenzofuroxan (DNBF) / 1-azido-2,4, 6-trinitrobenze (TNAB) / transition state/potential energy surface/rate constants分类
军事科技引用本文复制引用
熊贤锋,罗阳,李丽..4,6-二硝基苯并氧化呋咱(DNBF)合成反应及动力学的理论研究[J].火炸药学报,2011,34(5):20-24,5.
