Photo by papaioannou_kostas from unsplash
Quantum chemical calculations have been carried out to investigate the possibility of Group 12 (Zn, Cd, Hg) dimer formation supported by the B3 ring. All these complexes have significantly shorter… Click to show full abstract
Quantum chemical calculations have been carried out to investigate the possibility of Group 12 (Zn, Cd, Hg) dimer formation supported by the B3 ring. All these complexes have significantly shorter M‐M (M = Zn, Cd, Hg) distances compared to their bare dimers, M2. The staggered and eclipsed forms of these complexes were found to be nearly degenerate. They have significant bond strengths as revealed from the significantly higher values of Wiberg bond indices as well as bond dissociation energies. The topological feature of electron density reveals significant covalency in the M‐M interaction which has also been confirmed from natural orbital for chemical valence analysis coupled with extended transition state (ETS‐NOCV) calculations.
Journal Title: Journal of Computational Chemistry
Year Published: 2022
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!