Multicenter (FX)n/NH3 halogen bonds (X = Cl, Br and n = 1–5). QTAIM descriptors of the strength of the X…N interaction
In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH3 (X = Cl, Br and n = 1–5) is conducted. The ways in which X X lateral contacts affect the electrostatic or covalent nature of the X N interactions are explored at the CCSD(T)/aug-cc-pVTZ level and in the framewo...
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| Autores principales: | , , , , |
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| Formato: | Artículo |
| Lenguaje: | Inglés |
| Publicado: |
Molecular Diversity Preservation International
2021
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| Materias: | |
| Acceso en línea: | http://repositorio.unne.edu.ar/handle/123456789/27925 |
| Aporte de: |
| Sumario: | In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH3
(X = Cl, Br and n = 1–5) is conducted. The ways in which X X lateral contacts affect the electrostatic
or covalent nature of the X N interactions are explored at the CCSD(T)/aug-cc-pVTZ level and in the
framework of the quantum theory of atoms in molecules (QTAIM). Calculations show that relatively
strong XBs have been found with interaction energies lying between 41 and 90 kJ mol 1 for
chlorine complexes, and between 56 and 113 kJ mol 1 for bromine complexes. QTAIM parameters
reveal that in these complexes: (i) local (kinetics and potential) energy densities measure the ability
that the system has to concentrate electron charge density at the intermolecular X N region; (ii) the
delocalization indices [ (A,B)] and the exchange contribution [VEX(X,N)] of the interacting quantum
atoms (IQA) scheme, could constitute a quantitative measure of the covalence of these molecular
interactions; (iii) both classical electrostatic and quantum exchange show high values, indicating that
strong ionic and covalent contributions are not mutually exclusive. |
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