On the structure and spectra of dinitramide salts

Abstract

The preparation for the isotopically substituted dinitramide salts has been proposed. The 14N and 15N NMR spectra of the 15N-enriched dinitramide anion in solution are measured and interpreted for the first time. New experimental IR and Raman spectra are obtained for the NH4+ and K+ salts of dinitramide in the solid state and in solution. The assignments are made with the help of quantum-mechanical force field calculations and normal-coordinate analysis. The harmonic vibrational spectrum of the dinitramide anion calculated at the B3LYP/6-31+G(d) level in the presence of solvent correlates best with the experimental data. The structure and spectra of the M+CH(NO2)2- and M+N(NO2)2- (M denotes a counterion) are compared and discussed. Topology of the electron charge density in the dinitramide anion is analyzed within the framework of Bader's theory of atoms in molecules. © 2001 Elsevier Science B.V.