Comparative theoretical study of the geometric and electronic structures of potassium and silver salts of nitroform

The geometric and electronic structures of crystalline potassium and silver salts of nitroform are comparatively investigated using density functional theory. The results show that the geometric structures optimized by local density functional compare well with experimental data. The nature of the anion–cation interactions of the two salts and the bonding mechanism of the nitroformate anions are quite different, but their geometrical structural characteristics are similar. Furthermore, the anion–cation interactions influence the energy of the conduction band formed by the unoccupied states of the nitroformate anion, and so are correlated with the impact sensitivity.