The structure of astatine azide, AtN3—A theoretical study

Abstract

For the first time theoretical evidence for the experimentally hitherto unknown astatine azide, AtN 3, the heaviest of all halogen azides, is presented. The structure and the vibrational data of AtN3 were computed ab initio at RHF and electron-correlated MP2 levels of theory using a quasirelativistic (MWB) pseudopotential for astatine, where the basis functions for the valence s and p electrons consist of the standard double-~" basis set. For nitrogen a standard 6-31G(d) basis was used. The molecule represents a true minimum (NIMAG = 0) at all levels of theory applied and is predicted to exist in a planar trans bent Cs structure. Since hybrid functionals, which define the exchange functional as a linear combination of Hartree-Fock, local, and gradient-corrected exchange terms, are known to predict the experimental parameters best, we also computed astatine azide (

On New Staudinger Type Reactions of Phosphorus Centered Biradicaloids, [P(μ‐NR)]2 (R = Ter, Hyp), with Ionic and Covalent Azides

“…[ 1,2 ] In 1890 Curtius succeeded in preparing the parent compound HN 3 , hydrazoic azide (hydrogen azide), and some metal azide salts, [ 3 ] which can generally be regarded as the birth of inorganic, covalent azide chemistry. [ 4–7 ]…”