Malonaldehyde-like systems: BeF2 clusters—a subtle balance between hydrogen bonds, beryllium bonds, and resonance

The stability of malonaldehyde is governed by intramolecular hydrogen bonds (IMHBs) as well as in malonaldehyde-like systems where oxygen is replaced by N or S at any of the basic sites. As beryllium bonds have been shown to strongly cooperate with hydrogen bonds, this work explores at the high leve...

Descripción completa

Detalles Bibliográficos
Autores: Montero Campillo, M. Merced, Mo Romero, Otilia, Yáñez Montero, Manuel
Tipo de recurso: artículo
Fecha de publicación:2022
País:España
Institución:Universidad Autónoma de Madrid
Repositorio:Biblos-e Archivo. Repositorio Institucional de la UAM
Idioma:inglés
OAI Identifier:oai:repositorio.uam.es:10486/705148
Acceso en línea:http://hdl.handle.net/10486/705148
https://dx.doi.org/10.3390/sci4010007
Access Level:acceso abierto
Palabra clave:Intramolecular hydrogen-bonds
beryllium bonds
cooperativity
resonance
Química
id ES_f1a7b7f50f1ddf6997eecc04f70fc3d2
oai_identifier_str oai:repositorio.uam.es:10486/705148
network_acronym_str ES
network_name_str España
repository_id_str
spelling Malonaldehyde-like systems: BeF2 clusters—a subtle balance between hydrogen bonds, beryllium bonds, and resonanceMontero Campillo, M. MercedMo Romero, OtiliaYáñez Montero, ManuelIntramolecular hydrogen-bondsberyllium bondscooperativityresonanceQuímicaThe stability of malonaldehyde is governed by intramolecular hydrogen bonds (IMHBs) as well as in malonaldehyde-like systems where oxygen is replaced by N or S at any of the basic sites. As beryllium bonds have been shown to strongly cooperate with hydrogen bonds, this work explores at the high level ab initio G4 level of theory the effect of including this non-covalent interaction in the system through its association with BeF2. Although malonaldehyde follows the expected trends, where the formation of a pseudocyclic form is favored also when IMHB and Be bonds are present, the subtle balance between both non-covalent interactions leads to some surprising results when other heteroatoms are involved, to the point that interaction energies can be much larger than expected or even cyclization is not favored. A complete analysis using different computational tools gives an answer to those cases escaping the predictable trendsMDPIDepartamento de Química20222022-02-13research articlehttp://purl.org/coar/resource_type/c_2df8fbb1VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/705148https://dx.doi.org/10.3390/sci4010007reponame:Biblos-e Archivo. Repositorio Institucional de la UAMinstname:Universidad Autónoma de MadridInglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:repositorio.uam.es:10486/7051482026-06-23T12:46:27Z
dc.title.none.fl_str_mv Malonaldehyde-like systems: BeF2 clusters—a subtle balance between hydrogen bonds, beryllium bonds, and resonance
title Malonaldehyde-like systems: BeF2 clusters—a subtle balance between hydrogen bonds, beryllium bonds, and resonance
spellingShingle Malonaldehyde-like systems: BeF2 clusters—a subtle balance between hydrogen bonds, beryllium bonds, and resonance
Montero Campillo, M. Merced
Intramolecular hydrogen-bonds
beryllium bonds
cooperativity
resonance
Química
title_short Malonaldehyde-like systems: BeF2 clusters—a subtle balance between hydrogen bonds, beryllium bonds, and resonance
title_full Malonaldehyde-like systems: BeF2 clusters—a subtle balance between hydrogen bonds, beryllium bonds, and resonance
title_fullStr Malonaldehyde-like systems: BeF2 clusters—a subtle balance between hydrogen bonds, beryllium bonds, and resonance
title_full_unstemmed Malonaldehyde-like systems: BeF2 clusters—a subtle balance between hydrogen bonds, beryllium bonds, and resonance
title_sort Malonaldehyde-like systems: BeF2 clusters—a subtle balance between hydrogen bonds, beryllium bonds, and resonance
dc.creator.none.fl_str_mv Montero Campillo, M. Merced
Mo Romero, Otilia
Yáñez Montero, Manuel
author Montero Campillo, M. Merced
author_facet Montero Campillo, M. Merced
Mo Romero, Otilia
Yáñez Montero, Manuel
author_role author
author2 Mo Romero, Otilia
Yáñez Montero, Manuel
author2_role author
author
dc.contributor.none.fl_str_mv Departamento de Química
dc.subject.none.fl_str_mv Intramolecular hydrogen-bonds
beryllium bonds
cooperativity
resonance
Química
topic Intramolecular hydrogen-bonds
beryllium bonds
cooperativity
resonance
Química
description The stability of malonaldehyde is governed by intramolecular hydrogen bonds (IMHBs) as well as in malonaldehyde-like systems where oxygen is replaced by N or S at any of the basic sites. As beryllium bonds have been shown to strongly cooperate with hydrogen bonds, this work explores at the high level ab initio G4 level of theory the effect of including this non-covalent interaction in the system through its association with BeF2. Although malonaldehyde follows the expected trends, where the formation of a pseudocyclic form is favored also when IMHB and Be bonds are present, the subtle balance between both non-covalent interactions leads to some surprising results when other heteroatoms are involved, to the point that interaction energies can be much larger than expected or even cyclization is not favored. A complete analysis using different computational tools gives an answer to those cases escaping the predictable trends
publishDate 2022
dc.date.none.fl_str_mv 2022
2022-02-13
dc.type.none.fl_str_mv research article
http://purl.org/coar/resource_type/c_2df8fbb1
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10486/705148
https://dx.doi.org/10.3390/sci4010007
url http://hdl.handle.net/10486/705148
https://dx.doi.org/10.3390/sci4010007
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv reponame:Biblos-e Archivo. Repositorio Institucional de la UAM
instname:Universidad Autónoma de Madrid
instname_str Universidad Autónoma de Madrid
reponame_str Biblos-e Archivo. Repositorio Institucional de la UAM
collection Biblos-e Archivo. Repositorio Institucional de la UAM
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869424176705568768
score 15,300724

Similares en LA Referencia