Computation of H NMR chemical shifts: structural assessment of energetic materials.

Context: Nuclear magnetic resonance (NMR) spectroscopy is a highly valuable tool that is extensively employed for the structure elucidation of organic compounds and in various domains of chemistry. The density functional theory (DFT) and gauge-independent atomic orbital (GIAO) calculation strategy was established to predict reliable NMR chemical shifts with low computational expense and assist in resolving ambiguities in complex structure assignments. Here, we present the DFT-GIAO NMR chemical shift prediction method employed for the first time on a variety of energetic materials.