Struc. Chem. 17, 13-17 (2006)

Doi: 10.1007/s11224-006-9031-3

Phosphole, pyrrole, and their tetrahydro derivatives: A theoretical study of their properties

A theoretical analysis of four molecules (phosphole, phospholane, pyrrole, and pyrrolidine) in their ground and transition states has been carried out. The transition state of phosphole is highly aromatic and a partition of its energy into atomic contributions reveals that it is the phosphorus atom that is responsible for this observation.