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Paper | Special issue | Vol 33, No. 2, 1992, pp.563-572
Published online, 1st January, 1970
DOI: 10.3987/COM-91-S25
Optimized Geometries and Pyramidal Inversion in σ3λ3-Phosphole: A Brief Theoretical Treatment

Alan N. Hughes* and Kenneth E. Edgecombe

*Department of Chemistry, Lakehead University, Thunder Bay, Ontario, P7B 5E1, Canada

Abstract

Optimized geometries and total energies for the pyramidal and planar conformations of σ3λ3-phosphole have been calculated by ab initio methods using the 6-311G* basis set and the GAUSSIAN 86 series of programs. The inversion barrier is calculated to be 24.4 kcal/mol.