Theoretical Description of R–X⋯NH<sub>3</sub> Halogen Bond Complexes: Effect of the R Group on the Complex Stability and Sigma-Hole Electron Depletion
In the present work, a number of R−X⋯NH<sub>3</sub> (X = Cl, Br, and I) halogen bonded systems were theoretical studied by means of DFT calculations performed at the ωB97XD/6-31+G(d,p) level of theory in order to get insights on the effect of the electron-donating or e...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-01-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/25/3/530 |