Novel RDX-Based Cage and Cage-Like Nitramines

Date

2013-10-01

Author

Türker, Burhan Lemi
Bayar, Caglar Celik
Turhan, Hamza

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This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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1,3,5-Trinitroperhydro-1,3,5-triazine (RDX)-based cage and cage-like nitramines in which two RDX molecules are linked to each other via three and two carbon atoms, respectively, have been investigated computationally using density functional theory (DFT) at a B3LYP/6-31G(d,p) theoretical level. The study focused on finding out how the quantum chemical and detonation properties of RDX change if two RDX molecules come together and form these structures. Both considered nitramines exhibited higher heats of formation (calculated via both PM3 and isodesmic methods) and Kamlet-Jacobs detonation performances and were found to be more sensitive than the reference compounds RDX and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX).

Subject Keywords

Physics and Astronomy (miscellaneous)

URI

https://hdl.handle.net/11511/57566

Collections

Department of Chemistry, Article