GROUP 15 TRIAZIDES: A COMPREHENSIVE THEORETICAL STUDY AND THE PREPARATION OF BISMUTH TRIAZIDE

The geometries and frequencies of all group 15 triazides have been theoretically predicted using quantum mechanical ab initio methods at the Hartree-Fock level of theory and density functional theory (B-LYP).For As, Sb and Bi quasi-relativistic effective core potentials were applied.The calculated IR frequencies (HF level) are in reasonable agreement with those which have been observed experimentally (E = P, As, Sb, Bi).The geometries and energies of two different structural isomers are compared.For nitrogen and phosphorus triazide the cis structure was calculated to be slightly lower in energy, whereas the cis structure becomes clearly less favorable compared to the trans structure when X is As, Sb, and Bi.The electronic structure of all species has been investigated using the natural bond orbital population analysis (NBO).Detailed information is given about the nature of the X-N bond and the hybridization and the atomic population of the central atom X in both possible azid structures.The synthesis for Bi(N 3 ) 3 is reported as well as an attempted synthesis for N(N 3 ) 3 .

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