ETS-NOCV description of σ-hole bonding

  title={ETS-NOCV description of σ-hole bonding},
  author={Karol Dyduch and Mariusz Paweł Mitoraj and Artur Michalak},
  booktitle={Journal of molecular modeling},
The ETS-NOCV analysis was applied to describe the σ-hole in a systematic way in a series of halogen compounds, CF3-X (X = I, Br, Cl, F), CH3I, and C(CH3)nH3-n-I (n = 1,2,3), as well as for the example germanium-based systems. GeXH3, X = F, Cl, H. Further, the ETS-NOCV analysis was used to characterize bonding with ammonia for these systems. The results show that the dominating contribution to the deformation density, Δρ 1 , exhibits the negative-value area with a minimum, corresponding to… CONTINUE READING