1-(2,4,6-Tri-tertiarybutylphenyl)-3,5-di-tert-butyl-1,2,4-triphosphole was found to be planar according to ab initio geometry optimisation at the HF/3-21G(*) level. The reliability of the calculations was shown by evaluations on model compounds and by comparison with available crystal structures of other triphospholes. The planarity of the triphosphole system is due to the steric effects of the bulky substituents. The planar system is highly aromatic according to different aromaticity measures, with a fully delocalised lone pair of the tricoordinate phosphorus.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Organic Chemistry
- Inorganic Chemistry
- Materials Chemistry