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Proceedings Paper

Theoretical and experimental vibrational and NMR studies of RDX
Author(s): Ricardo Infante-Castillo; Samuel P. Hernández-Rivera
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Paper 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.

Paper Details

Date Published: 10 May 2006
PDF: 8 pages
Proc. SPIE 6201, Sensors, and Command, Control, Communications, and Intelligence (C3I) Technologies for Homeland Security and Homeland Defense V, 62012F (10 May 2006); doi: 10.1117/12.666211
Show Author Affiliations
Ricardo Infante-Castillo, Univ. of Puerto Rico Mayagüez (United States)
Samuel P. Hernández-Rivera, Univ. of Puerto Rico Mayagüez (United States)


Published in SPIE Proceedings Vol. 6201:
Sensors, and Command, Control, Communications, and Intelligence (C3I) Technologies for Homeland Security and Homeland Defense V
Edward M. Carapezza, Editor(s)

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