Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives

Química Nova

Jin, Xinghui¹  Hu, Bingcheng¹  Liu, Zuliang¹  Jia, Huanqing¹  Lu, Chunxu¹ 

关键词: density functional theory;    molecular mechanics;    guanidine-fused bicyclic skeleton derivatives.;   

DOI  :  10.1590/S0100-40422014000100014

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

Density functional theory (DFT) calculations at the B3LYP/6-31G** theoretical level were performed for a series of guanidine-fused bicyclic skeleton derivatives C4N6H8-n(NO2)n (n = 1 - 6). The heats of formation (HOFs) were calculated by isodesmic reactions, and the detonation properties were evaluated using the Kamlet - Jacobs equations. The bond dissociation energies were also analyzed to investigate the thermal stability and sensitivity of the compounds. The results show that all of the derivatives have high positive HOFs, compound G has the highest theoretical density, and compound F1 has the highest detonation velocity and detonation pressure. Considering both the detonation properties and thermal stabilities, compounds D1 and D4 (3 nitro substituents), E1 - E6 (4 nitro substituents), and G (6 nitro substituents) can be regarded as potential candidates for high-energy density materials.

【 授权许可】

Unknown