Modeling the Direct Activation of Dihydrogen by a P₂C₂-Cyclic Biradical: Formation of a Cyclic Bis(P-H λ⁵-phosphorane)

Abstract

1-tert-Butyl-3-methyl-2,4-bis(2,4,6-tri-tert-butylphenyl)-1,3-diphosphacyclobutane-2,4-diyl reacts with hydride followed by proton quench to give a 2,4-diphospha-1,3-cyclobutadiene with diylidic structure.

Keywords:

• Biradical
• dihydrogen
• ylide

Acknowledgments

We thank Professor David A. Dixon and Dr. Shenggang Li, The University of Alabama, for their helpful comments and MP2 single-point calculations.