Advertisement

Lewis Base Stabilized Dicarbon: Predictions from Theory

Authors

  • Dr. Jason L. Dutton,

    Corresponding author
    1. La Trobe Institute for Molecular Sciences and Department of Chemistry, La Trobe University, Melbourne, Victoria 3086 (Australia)
    • La Trobe Institute for Molecular Sciences and Department of Chemistry, La Trobe University, Melbourne, Victoria 3086 (Australia)
    Search for more papers by this author
  • Dr. David J. D. Wilson

    Corresponding author
    1. La Trobe Institute for Molecular Sciences and Department of Chemistry, La Trobe University, Melbourne, Victoria 3086 (Australia)
    • La Trobe Institute for Molecular Sciences and Department of Chemistry, La Trobe University, Melbourne, Victoria 3086 (Australia)
    Search for more papers by this author

  • We thank La Trobe University for funding of this work. The authors acknowledge support from the National Computational Infrastructure National Facility (NCI-NF), Victorian Partnership for Advanced Computing (VPAC), Victorian Life Science Computing Initiative (VLSCI), and the high-performance computing facility of La Trobe University.

Abstract

original image

New C-based ligands? Inspired by recent work on main group allotropes, a theoretical examination of Lewis base (NHC, phosphine) stabilized dicarbon has been carried out. The results indicate that the phosphine and NHC adducts of C2 have significantly different electronic structures and that both types of molecules should be powerful, bifunctional carbon-based ligands.

Ancillary