Bonding Situation of σ-E−H Complexes in Transition Metal and Main Group Compounds

The ambiguous bonding situation of σ-E−H (E=Si, B) complexes in transition metal compounds has been rationalized by means of Density Functional Theory calculations. To this end, the combination of the Energy Decomposition Analysis (EDA) method and its Natural Orbital for Chemical Valance (NOCV) exte...

ver descrição completa

Detalhes bibliográficos
Autores: Ríos Moreno, Pablo, Conejero, Salvador, Fernández, Israel
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2022
País:España
Recursos:Universidad de Sevilla (US)
Repositorio:idUS. Depósito de Investigación de la Universidad de Sevilla
OAI Identifier:oai:idus.us.es:11441/146786
Acesso em linha:https://hdl.handle.net/11441/146786
https://doi.org/doi.org/10.1002/chem.202201920
Access Level:acceso abierto
Palavra-chave:Backdonation
Bonding situation
DFT calculations
Energy Decomposition Analysis
σ-SiH complexes
id ES_fdeea22261bf12d8d2606000b7a89a46
oai_identifier_str oai:idus.us.es:11441/146786
network_acronym_str ES
network_name_str España
repository_id_str
spelling Bonding Situation of σ-E−H Complexes in Transition Metal and Main Group CompoundsRíos Moreno, PabloConejero, SalvadorFernández, IsraelBackdonationBonding situationDFT calculationsEnergy Decomposition Analysisσ-SiH complexesThe ambiguous bonding situation of σ-E−H (E=Si, B) complexes in transition metal compounds has been rationalized by means of Density Functional Theory calculations. To this end, the combination of the Energy Decomposition Analysis (EDA) method and its Natural Orbital for Chemical Valance (NOCV) extension has been applied to representative complexes described in the literature where the possible η1 versus η2 coordination mode is not unambiguously defined. Our quantitative analyses, which complement previous data based on the application of the Quantum Theory of Atoms in Molecules (QTAIM) approach, indicate that there exists a continuum between genuine η1 and η2 modes depending mainly on the strength of the backdonation. Finally, we also applied this EDA-NOCV approach to related main-group species where the backdonation is minimal.Ministerio de Ciencia e Innovación PID2019-106184GB-I00, PID2019-109312GB-I00, RED2018-102387-TJunta de Andalucía P20_00513Wiley-BlackwellQuímica InorgánicaMinisterio de Ciencia e Innovación (MICIN). EspañaJunta de Andalucía2022info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfapplication/pdfhttps://hdl.handle.net/11441/146786https://doi.org/doi.org/10.1002/chem.202201920reponame:idUS. Depósito de Investigación de la Universidad de Sevillainstname:Universidad de Sevilla (US)InglésChemistry - A European Journal, 28 (57), e202201920.PID2019-106184GB-I00PID2019-109312GB-I00RED2018-102387-TP20_00513https://dx.doi.org/doi.org/10.1002/chem.202201920info:eu-repo/semantics/openAccessoai:idus.us.es:11441/1467862026-06-17T12:51:07Z
dc.title.none.fl_str_mv Bonding Situation of σ-E−H Complexes in Transition Metal and Main Group Compounds
title Bonding Situation of σ-E−H Complexes in Transition Metal and Main Group Compounds
spellingShingle Bonding Situation of σ-E−H Complexes in Transition Metal and Main Group Compounds
Ríos Moreno, Pablo
Backdonation
Bonding situation
DFT calculations
Energy Decomposition Analysis
σ-SiH complexes
title_short Bonding Situation of σ-E−H Complexes in Transition Metal and Main Group Compounds
title_full Bonding Situation of σ-E−H Complexes in Transition Metal and Main Group Compounds
title_fullStr Bonding Situation of σ-E−H Complexes in Transition Metal and Main Group Compounds
title_full_unstemmed Bonding Situation of σ-E−H Complexes in Transition Metal and Main Group Compounds
title_sort Bonding Situation of σ-E−H Complexes in Transition Metal and Main Group Compounds
dc.creator.none.fl_str_mv Ríos Moreno, Pablo
Conejero, Salvador
Fernández, Israel
author Ríos Moreno, Pablo
author_facet Ríos Moreno, Pablo
Conejero, Salvador
Fernández, Israel
author_role author
author2 Conejero, Salvador
Fernández, Israel
author2_role author
author
dc.contributor.none.fl_str_mv Química Inorgánica
Ministerio de Ciencia e Innovación (MICIN). España
Junta de Andalucía
dc.subject.none.fl_str_mv Backdonation
Bonding situation
DFT calculations
Energy Decomposition Analysis
σ-SiH complexes
topic Backdonation
Bonding situation
DFT calculations
Energy Decomposition Analysis
σ-SiH complexes
description The ambiguous bonding situation of σ-E−H (E=Si, B) complexes in transition metal compounds has been rationalized by means of Density Functional Theory calculations. To this end, the combination of the Energy Decomposition Analysis (EDA) method and its Natural Orbital for Chemical Valance (NOCV) extension has been applied to representative complexes described in the literature where the possible η1 versus η2 coordination mode is not unambiguously defined. Our quantitative analyses, which complement previous data based on the application of the Quantum Theory of Atoms in Molecules (QTAIM) approach, indicate that there exists a continuum between genuine η1 and η2 modes depending mainly on the strength of the backdonation. Finally, we also applied this EDA-NOCV approach to related main-group species where the backdonation is minimal.
publishDate 2022
dc.date.none.fl_str_mv 2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/11441/146786
https://doi.org/doi.org/10.1002/chem.202201920
url https://hdl.handle.net/11441/146786
https://doi.org/doi.org/10.1002/chem.202201920
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Chemistry - A European Journal, 28 (57), e202201920.
PID2019-106184GB-I00
PID2019-109312GB-I00
RED2018-102387-T
P20_00513
https://dx.doi.org/doi.org/10.1002/chem.202201920
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Wiley-Blackwell
publisher.none.fl_str_mv Wiley-Blackwell
dc.source.none.fl_str_mv reponame:idUS. Depósito de Investigación de la Universidad de Sevilla
instname:Universidad de Sevilla (US)
instname_str Universidad de Sevilla (US)
reponame_str idUS. Depósito de Investigación de la Universidad de Sevilla
collection idUS. Depósito de Investigación de la Universidad de Sevilla
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869425611236179968
score 15,300719

Registos relacionados