Hypervalent halogen hydrides HalHn (Hal = Cl, Br, I; n = 3, 5, 7): DFT and ab initio stability prediction

@article{Sikalov2019HypervalentHH,
  title={Hypervalent halogen hydrides HalHn (Hal = Cl, Br, I; n = 3, 5, 7): DFT and ab initio stability prediction},
  author={Alexander A. Sikalov},
  journal={Theoretical Chemistry Accounts},
  year={2019},
  volume={139}
}
Stability—both kinetic and thermodynamic—and structure of hypervalent halogen hydrides and respective ionic species were investigated using B3LYP, B3PW91 and MPW1PW91 DFT functionals and second-order Møller-Plesset perturbation theory (MP2) with Def2-TZVPPD basis set (for I atoms) and aug-cc-pVTZ basis set (for Br, Cl and H atoms). Various dissociation pathways were considered: respective reaction enthalpies and H2 elimination activation enthalpies were calculated. At these levels of theory… Expand

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