Effects of isotopic substitution on the vibrational spectra of &#945;-RDX

Ricardo Infante-Castillo; Samuel P. Hernández-Rivera

doi:10.1117/12.720349

4 May 2007 Effects of isotopic substitution on the vibrational spectra of α-RDX

Ricardo Infante-Castillo, Samuel P. Hernández-Rivera

Proceedings Volume 6538, Sensors, and Command, Control, Communications, and Intelligence (C3I) Technologies for Homeland Security and Homeland Defense VI; 653825 (2007) https://doi.org/10.1117/12.720349
Event: Defense and Security Symposium, 2007, Orlando, Florida, United States

Abstract

Infrared and Raman spectra in solid state of the cyclic nitramine hexahydro-1,3,5-trinitro-s-triazine, commonly known as RDX, and ¹³C, and ¹⁵N (on ring) enriched RDX analogues were recorded and their fundamental frequencies have been assigned using isotopic frequency shifts. RDX exists in two polymorphic forms known as α and β. RDX molecules adopts C_3v symmetry in the vapor phase, in solution and in the β-solid phase, in contrast to stable &agr;-RDX solid phase which has close to C_s symmetry. Chemical calculations applying ab initio density functional theory (DFT) have been carried out for the three RDX isotopomers at the 6-311G++** basis set level and the computed vibrational frequencies have been compared with the experimental values. The calculated isotopic frequency shifts, induced by ¹³C and ¹⁵N labeling, are in very good accordance with measured ones. The changes in vibrational modes associated with the isotopic substitutions are well modeled by the calculation and previous assignments of the vibrational spectra have been revised, especially where the exact nature of the vibrational modes had been either vague or contradictory.

Citation Download Citation

Ricardo Infante-Castillo and Samuel P. Hernández-Rivera "Effects of isotopic substitution on the vibrational spectra of α-RDX", Proc. SPIE 6538, Sensors, and Command, Control, Communications, and Intelligence (C3I) Technologies for Homeland Security and Homeland Defense VI, 653825 (4 May 2007); https://doi.org/10.1117/12.720349

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