Vibrational spectra and structure of RDX and its 13C- and 15N-labeled derivatives: a theoretical and experimental study.

摘要: Unambiguous vibrational band assignments have been made to cyclic nitramine hexahydro-1,3,5-trinitro-s-triazine, commonly known as the alpha-phase of RDX or alpha-RDX, with use (13)C and (15)N (on ring) enriched isotopic analogues. Vibrational spectra were collected using Raman IR spectroscopy in solid state ab initio normal mode calculations performed density functional theory (DFT) a 6-311G++** basis set. The calculated frequency shifts, induced by labeling, are very good accordance measures ones. changes modes associated substitutions well modeled calculation previous revised, especially where exact nature had either vague contradictory.