• DOI:10.1039/d1nr02816b
• Corpus ID: 237400349

Realization of the Zn3+ oxidation state.

@article{Fang2021RealizationOT,
  title={Realization of the Zn3+ oxidation state.},
  author={Hong Fang and Huta R. Banjade and Deepika and Puru Jena},
  journal={Nanoscale},
  year={2021},
  volume={13 33},
  pages={
          14041-14048
        }
}

• H. Fang, H. Banjade, +1 author P. Jena
• Published 7 September 2021
• Chemistry, Physics
• Nanoscale

Due to unfilled d-shells, transition metal atoms exhibit multiple oxidation states and rich chemistry. While zinc is often classified as a transition metal, electrons in its filled 3d10 shell do not participate in chemical reactions; hence, its oxidation state is +2. Using calculations based on density functional theory, we show that the chemistry of zinc can fundamentally change when it is allowed to interact with highly stable super-electrophilic trianions, namely, BeB11(CN)123- and BeB23(CN)223-, which lie 15.85 eV and 18.49 eV lower in energy than their respective neutral states. The fact that Zn exists in +3 oxidation states while interacting with these moieties is evidenced from its large binding energies of 6.33 and 7.04 eV with BeB11(CN)123- and BeB23(CN)223-, respectively, and from a comprehensive analysis of its bonding characteristics, charge density distribution, electron localization function, molecular orbitals and energy decomposition, all showing a strong involvement of its 3d electrons in chemical bonding. The replacement of CN with BO is found to increase the zinc binding energy even further.