Repositorio Institucional
Repositorio Institucional
CONICET Digital
  • Inicio
  • EXPLORAR
    • AUTORES
    • DISCIPLINAS
    • COMUNIDADES
  • Estadísticas
  • Novedades
    • Noticias
    • Boletines
  • Ayuda
    • General
    • Datos de investigación
  • Acerca de
    • CONICET Digital
    • Equipo
    • Red Federal
  • Contacto
JavaScript is disabled for your browser. Some features of this site may not work without it.
  • INFORMACIÓN GENERAL
  • RESUMEN
  • ESTADISTICAS
 
Artículo

Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis

Duarte, Darío Jorge RobertoIcon ; Sosa, Gladis Laura; Peruchena, Nelida MariaIcon
Fecha de publicación: 05/2013
Editorial: Springer
Revista: Journal Of Molecular Modeling
ISSN: 1610-2940
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Otras Ciencias Químicas

Resumen

In this work we investigate the nature of the Cl···N interactions in complexes formed between substituted ammonium [NHn(X3-n) (with n=0, 1, 2, 3 and X= −CH3, −F] as Lewis bases and F−Cl molecule as Lewis acid. They have been chosen as a study case due to the wide range of variation of their binding energies, BEs. Møller-Plesset [MP2/6-311++G(2d,2p)] calculations show that the BEs for this set of complexes lie in the range from 1.27 kcal/mol (in F−Cl···NF3) to 27.62 kcal/mol [in F−Cl···N(CH3)3]. The intermolecular distribution of the electronic charge density and their L(r)=−¼∇2ρ(r) function have been investigated within the framework of the atoms in molecules (AIM) theory. The intermolecular interaction energy decomposition has also been analyzed using the reduced variational space (RVS) method. The topological analysis of the L(r) function reveals that the local topological properties measured at the (3,+1) critical point [in L(r) topology] are good descriptors of the strength of the halogen bonding interactions. The results obtained from energy decomposition analysis indicate that electrostatic interactions play a key role in these halogen bonding interactions. These results allow us to establish that, when the halogen atom is bonded to a group with high electron-withdrawing capacity, the electrostatic interaction between the electron cloud of the Lewis base and the halogen atom unprotected nucleus of the Lewis acid produces the formation and determines the geometry of the halogen bonded complexes. In addition, a good linear relationship has been established between: the natural logarithm of the BEs and the electrostatic interaction energy between electron charge distribution of N atom and nucleus of Cl atom, denoted as Ve-n(N,Cl) within the AIM theory.
Palabras clave: Aim , Charge Density , Halogen Bond , Laplacian
Ver el registro completo
 
Archivos asociados
Tamaño: 330.2Kb
Formato: PDF
.
Solicitar
Licencia
info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/8471
URL: http://link.springer.com/article/10.1007/s00894-012-1624-8
URL: http://dx.doi.org/10.1007/s00894-012-1624-8
Colecciones
Articulos(CCT - NORDESTE)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - NORDESTE
Citación
Duarte, Darío Jorge Roberto; Sosa, Gladis Laura; Peruchena, Nelida Maria; Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis; Springer; Journal Of Molecular Modeling; 19; 5; 5-2013; 2035-2041
Compartir

Enviar por e-mail
Separar cada destinatario (hasta 5) con punto y coma.
  • Facebook
  • X Conicet Digital
  • Instagram
  • YouTube
  • Sound Cloud
  • LinkedIn

Los contenidos del CONICET están licenciados bajo Creative Commons Reconocimiento 2.5 Argentina License

https://www.conicet.gov.ar/ - CONICET

Inicio

Explorar

  • Autores
  • Disciplinas
  • Comunidades

Estadísticas

Novedades

  • Noticias
  • Boletines

Ayuda

Acerca de

  • CONICET Digital
  • Equipo
  • Red Federal

Contacto

Godoy Cruz 2290 (C1425FQB) CABA – República Argentina – Tel: +5411 4899-5400 repositorio@conicet.gov.ar
TÉRMINOS Y CONDICIONES