High level theoretical CCSD/cc-pVTZ calculations were carried out on 3-phospholene and its d1 derivative. These confirmed the microwave conclusion that the five-membered ring is puckered in the same direction as the PH group. The puckering angle was calculated to be 15.7. A one-dimensional potential energy function (PEF) for the ring-puckering motion was computed, and this confirmed that the PEF has a single minimum. A two-dimensional potential energy surface (PES) for the ring-puckering and P-H inversion motions was also computed, and this agreed very well with the published PES based on far-infrared spectra.
3-PhospholeneFive-membered ringsP-H inversionRing puckeringPotential energy surfacePOTENTIAL-ENERGY SURFACESLARGE-AMPLITUDE VIBRATIONSLOW-FREQUENCY VIBRATIONSMOLECULESCONFORMATIONSSPECTRA
NSTL
Elsevier
