Synthesis, Structure, and Bonding Properties of a new Volatile [N-tert-butyl(lH-pyrrol-2-ylmethylene)aminato]Thallium(I) Complex

The synthesis, characterization, structure, and bonding properties of the title complex are reported. The complex consists of monomeric units in the vapor phase. Geometrical structural parameters have been fully optimized using relativistic pseudopotential extended basis set gradient ab initio calculations. The most stable conformation was found to have a planar geometry with slightly different Tl-N bond distances. The metal-ligand bonding is sigma-only in nature and involves strong mixing between several ligand-based valence molecular orbitals and both filled 5s and virtual 5p thallium atomic orbitals. The photoelectron spectra of the complex are in consistent agreement with this bonding description and further underscore the covalent nature of the metal-ligand bonding.