Theoretical insights on a series of difluoramino group–based energetic molecules |
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| Authors: | Xinghui Jin Jianhua Zhou Bingcheng Hu Congming Ma |
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| Affiliation: | 1. School of Chemistry and Pharmaceutical Engineering, Qilu University of Technology, Jinan, China;2. School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, China |
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| Abstract: | A series of difluoramino group–based energetic molecules was designed and the relative properties were investigated by density functional theory. The results show that all the designed molecules have high positive heat of formation which ranges from 479.48 to 724.02 kJ/mol, detonation velocity ranges from 8.01 to 11.26 km/s, detonation pressure ranges from 28.03 to 63.46 GPa, and impact sensitivity ranges from 18.2 to 54.5 cm. Then, compounds D2, D3, D5, E4, E5, E6, and F2 were selected as the potential high energy density materials based on detonation properties and sensitivities. Natural bond orbital charges, electronic density, frontier molecular orbital, electrostatic potential on the surface, and thermal dynamic parameters of the screened molecules (compounds D2, D3, D5, E4, E5, E6, and F2) were also predicted at B3LYP/6‐31G(d,p) level to give a better understanding on the chemical and physical properties of them. |
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| Keywords: | density functional theory detonation properties electronic structure energetic materials |
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