Theoretical and experimental vibrational and NMR studies of RDX

Ricardo Infante-Castillo; Samuel P. Hernández-Rivera

doi:10.1117/12.666211

10 May 2006 Theoretical and experimental vibrational and NMR studies of RDX

Ricardo Infante-Castillo, Samuel P. Hernández-Rivera

Proceedings Volume 6201, Sensors, and Command, Control, Communications, and Intelligence (C3I) Technologies for Homeland Security and Homeland Defense V; 62012F (2006) https://doi.org/10.1117/12.666211
Event: Defense and Security Symposium, 2006, Orlando (Kissimmee), Florida, United States

Abstract

The cyclic nitramine hexahydro-1,3,5-trinitro-s-triazine, commonly known as RDX, is a powerful secondary explosive that has attracted considerable attention due to its polymorphism. The conformers of RDX are distinguished mainly by the arrangement of the nitro groups relative to the ring atoms of the RDX molecule. FTIR and Raman spectra of solid RDX and ¹³C enriched RDX are presented and assigned with the help of the density functional theory calculations. Chemical shielding constants were computed by gauge independent atomic orbital method (GIAO) for β-RDX conformer. The data are compared with the experimental solid and solution data, focusing on the agreement the spectral patterns and spectral trends. The results of harmonic vibrational frequencies and absolute shielding (GIAO) calculations using density functional theory approximation supported by experimental studies are reported. The qualitative agreement between the experimental and calculated values of the chemical shifts shed more light on the understanding the basic shift-molecular structure relationship of RDX conformers.

Citation Download Citation

Ricardo Infante-Castillo and Samuel P. Hernández-Rivera "Theoretical and experimental vibrational and NMR studies of RDX", Proc. SPIE 6201, Sensors, and Command, Control, Communications, and Intelligence (C3I) Technologies for Homeland Security and Homeland Defense V, 62012F (10 May 2006); https://doi.org/10.1117/12.666211

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