西北师范大学学报（自然科学版）2012，Vol.48Issue(5)：53-56,60,5.
高氮化合物4,4,6,6-四叠氮基偶氮-1,3,5-三嗪的理论研究
Theoretical studies of high-nitrogen compound of 4,4,6,6-tetra(azido) azo-1,3,5-triazine
摘要
Abstract
High-nitrogen compound 4,4,6,6-tetra(azido)azo-l ,3,5-triazine are optimized at the B3LYP/6-31 + G(d)level. The infrared vibrations, bond orders and natural bond orbital analysis are obtained. The harmonic frequency analysis shows that has no imaginary frequencies so it is a stable point on the potential energy surface. Based on frontier molecular orbital energy gap, the stability of the compound is determined. The calculated enthalpy, heat capacity and entropy provide information for further study of high-nitrogen compounds with complex structure.关键词
4,4,6,6-四叠氮基偶氮-1,3,5-三嗪/结构优化/振动分析/密度泛函理论(DFT)Key words
4,4,6,6-tetra(azido)azo-l,3,5-triazine/ molecular geometry/ frequency analysis/ DFT分类
化学化工引用本文复制引用
耿志远,王冬梅..高氮化合物4,4,6,6-四叠氮基偶氮-1,3,5-三嗪的理论研究[J].西北师范大学学报（自然科学版）,2012,48(5):53-56,60,5.基金项目
甘肃省自然科学基金资助项目(0710RJZ114) （0710RJZ114）
甘肃省教育厅研究生导师科研基金资助项目(0801-10) （0801-10）
