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: Buralli, Gabriel J., Petelski, André Nicolai, Peruchena, Nélida María, Sosa, Gladis Laura, Duarte, Darío J. R.
Formato: Artículo
Lenguaje:Inglés
Publicado: Molecular Diversity Preservation International 2021
Materias:
Halogen bond
Covalence
Multiple bonds
QTAIM
IQA scheme
Acceso en línea:http://repositorio.unne.edu.ar/handle/123456789/27925
Aporte de:
RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) de Universidad Nacional del Nordeste
id I48-R184-123456789-27925
record_format dspace
institution Universidad Nacional del Nordeste
institution_str I-48
repository_str R-184
collection RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
language Inglés
topic Halogen bond
Covalence
Multiple bonds
QTAIM
IQA scheme
spellingShingle Halogen bond
Covalence
Multiple bonds
QTAIM
IQA scheme
Buralli, Gabriel J.
Petelski, André Nicolai
Peruchena, Nélida María
Sosa, Gladis Laura
Duarte, Darío J. R.
Multicenter (FX)n/NH3 halogen bonds (X = Cl, Br and n = 1–5). QTAIM descriptors of the strength of the X…N interaction
topic_facet Halogen bond
Covalence
Multiple bonds
QTAIM
IQA scheme
description 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.
format Artículo
author Buralli, Gabriel J.
Petelski, André Nicolai
Peruchena, Nélida María
Sosa, Gladis Laura
Duarte, Darío J. R.
author_facet Buralli, Gabriel J.
Petelski, André Nicolai
Peruchena, Nélida María
Sosa, Gladis Laura
Duarte, Darío J. R.
author_sort Buralli, Gabriel J.
title Multicenter (FX)n/NH3 halogen bonds (X = Cl, Br and n = 1–5). QTAIM descriptors of the strength of the X…N interaction
title_short Multicenter (FX)n/NH3 halogen bonds (X = Cl, Br and n = 1–5). QTAIM descriptors of the strength of the X…N interaction
title_full Multicenter (FX)n/NH3 halogen bonds (X = Cl, Br and n = 1–5). QTAIM descriptors of the strength of the X…N interaction
title_fullStr Multicenter (FX)n/NH3 halogen bonds (X = Cl, Br and n = 1–5). QTAIM descriptors of the strength of the X…N interaction
title_full_unstemmed Multicenter (FX)n/NH3 halogen bonds (X = Cl, Br and n = 1–5). QTAIM descriptors of the strength of the X…N interaction
title_sort multicenter (fx)n/nh3 halogen bonds (x = cl, br and n = 1–5). qtaim descriptors of the strength of the x…n interaction
publisher Molecular Diversity Preservation International
publishDate 2021
url http://repositorio.unne.edu.ar/handle/123456789/27925
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