“Edge” or “Vertex” Inversion at Phosphorus in the cis – trans Isomerization of Diazadiphosphetidines? Model MNDO and ab initio Molecular Orbital Calculations

Article type: Research Article

Authors: Silaghi-Dumitrescu, Ioan | Lara-Ochoa, Francisco | Haiduc, Ionel

Affiliations: Facultatea de Chimie, Universitatea Babes-Bolyai, RO-3400 Cluj-Napoca, Romania | Instituto de Quimica, Universidad Nacional Autonoma de Mexico, Ciudad Universitaria, Coyoacan, 04510 Mexico D.F., Mexico

Note: [] Corresponding author

Abstract: Ab initio (3-21G(*), MP2/3-21G(*), MP2/3-21G(*)) molecular orbital calculations show that the cis - trans interconversion of diazadiphosphetidines proceeds rather via an “edge” inversion than the classical “vertex” inversion at phosphorus. The semiempirical MNDO results are largely of the same quality as those obtained with the 3-21G(*) basis.

DOI: 10.1080/10241229812331341509

Journal: Main Group Chemistry, vol. 2, no. 4, pp. 309-314, 1998