Halogen bonding. The role of the polarizability of the electron-pair donor
The nature of F–Br X–R interactions (with X = F, Cl, Br, I and R = –H, –F) has been investigated through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms in molecules (AIM) analysis and energetic decomposition analysis (EDA). A detailed analys...
Guardado en:
| Autores principales: | , , , |
|---|---|
| Formato: | Artículo |
| Lenguaje: | Inglés |
| Publicado: |
Royal Society of Chemistry
2021
|
| Materias: | |
| Acceso en línea: | http://repositorio.unne.edu.ar/handle/123456789/27914 |
| Aporte de: |
| Sumario: | The nature of F–Br X–R interactions (with X = F, Cl, Br, I and R = –H, –F) has been investigated
through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms
in molecules (AIM) analysis and energetic decomposition analysis (EDA). A detailed analysis of the MEPs
reveals that considering only the static electrostatic interactions is not sufficient to explain the nature of
these interactions. The molecular polarizabilities of X–R molecules suggest that the deformation capacity
of the electronic cloud of the lone pairs of the X atom plays an important role in the stability of these
complexes. The topological analysis of the L(r) = 14
r2r(r) function and the detailed analysis of the atomic
quadrupole moments reveal that the Br X interactions are electrostatic in nature. The electron acceptor
Br atom causes a polarization of the electronic cloud (electronic induction) on the valence shell of
the X atom. Finally, the electrostatic forces and charge transfer play an important role not only in the
stabilization of the complex, but also in the determination of the molecular geometry of equilibrium. The
dispersive and polarization forces do not influence the equilibrium molecular geometry. |
|---|