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 Jesús, Petelski, André N., Peruchena, Nélida María, Sosa, Gladis Laura, Duarte, Darío Jorge Roberto
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
spelling I48-R184-123456789-279252025-03-06T11:02:17Z Multicenter (FX)n/NH3 halogen bonds (X = Cl, Br and n = 1–5). QTAIM descriptors of the strength of the X…N interaction Buralli, Gabriel Jesús Petelski, André N. Peruchena, Nélida María Sosa, Gladis Laura Duarte, Darío Jorge Roberto Halogen bond Covalence Multiple bonds QTAIM IQA scheme 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. 2021-05-12T19:38:57Z 2021-05-12T19:38:57Z 2017 Artículo Buralli, Gabriel Jesús, et al., 2017. Multicenter (FX)n/NH3 halogen bonds (X = Cl, Br and n = 1–5). QTAIM descriptors of the strength of the X…N interaction. Molecules. Basilea: Molecular Diversity Preservation International, vol. 22, no. 11, p. 1-14. ISSN 1420-3049. http://repositorio.unne.edu.ar/handle/123456789/27925 eng openAccess http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ application/pdf application/pdf Molecular Diversity Preservation International Molecules, 2017, vol. 22, no. 11, p. 1-14.
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 Jesús
Petelski, André N.
Peruchena, Nélida María
Sosa, Gladis Laura
Duarte, Darío Jorge Roberto
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 Jesús
Petelski, André N.
Peruchena, Nélida María
Sosa, Gladis Laura
Duarte, Darío Jorge Roberto
author_facet Buralli, Gabriel Jesús
Petelski, André N.
Peruchena, Nélida María
Sosa, Gladis Laura
Duarte, Darío Jorge Roberto
author_sort Buralli, Gabriel Jesús
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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