Title :
Theoretical investigation on heats of formation for derivatives of 1,2,4-triazole
Author :
Su, Xinfang ; Wei, Jinghua ; Huang, Wei ; Cheng, Xinlu
Author_Institution :
Sch. of Sci., Beijing Univ. of Civil Eng. & Archit., Beijing, China
Abstract :
Heats of formation (HOFs) for the derivatives of 1,2,4-triazole in gas at 298 K were determined for the first time using isodesmic reactions at B3P86/6-311G** level. The performance of employed theory level and isodesmic reactions for calculating HOFs was first verified to be accurate to within 1.6 kcal mol-1 by a test molecule system. The data of HOFs indicate that energetic materials with high positive HOFs can be obtained by introducing nitro, nitroamino group substituting at N atom.
Keywords :
density functional theory; heat of formation; organic compounds; reaction kinetics theory; 1,2,4-triazole; B3P86/6-311G** level; energetic materials; heat of formation; isodesmic reactions; nitro group; nitroamino group; temperature 298 K; Compounds; Density functional theory; Explosives; Heating; Nitrogen; Thermal stability; 1,2,4-triazole; Density functional theory; Heats of formation (HOFs);
Conference_Titel :
Multimedia Technology (ICMT), 2011 International Conference on
Conference_Location :
Hangzhou
Print_ISBN :
978-1-61284-771-9
DOI :
10.1109/ICMT.2011.6002674
