Exploration of Br···O halogen bonding interactions in dinuclear vanadium(V) complexes with schiff base ligands

Autores
Thakur, Snehasish; Gil, Diego Mauricio; Frontera, Antonio; Chattopadhyay, Shouvik
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
An oxo-bridged dinuclear vanadium(V) complex, (µ-O)2[V(O)(L)]2, [where HL = 2-((2-(methylamino)ethylimino)methyl)-4-bromo-6-methoxyphenol] has been synthesized and characterized by elemental and spectral analysis. Structure of the complex has been determined by single crystal X-ray diffraction study. The complex generates an infinite 1D chain governed by Br···O halogen bond involving the oxygen atoms of the VO2+ unit as electron donor and the σ-hole at the halogen as electron acceptor. The molecular electrostatic potential (MEP) surface of the complex has been computed, which indicates that the most electron rich part corresponds to the oxygen atoms of the VO2+ unit and the existence of a σ-hole (+9.4 kcal/mol) around Br atom, and therefore justifies the formation of a directional halogen bonding interaction. The interaction in the complex has also been characterized energetically by using the Bader´s quantum theory of "atoms in molecules" (QTAIM). The contribution of the halogen bond is found to be ∼ ?6.3 kcal/mol, which is in the range of typical halogen bonds. The results have been compared with the energies of Br···O halogen bond interactions in a structurally similar oxo-bridged dinuclear vanadium(V) complex.
Fil: Thakur, Snehasish. Jadavpur University; India
Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Orgánica; Argentina
Fil: Frontera, Antonio. Universidad de las Islas Baleares; España
Fil: Chattopadhyay, Shouvik. Jadavpur University; India
Materia
DFT CALCULATION
DINUCLEAR
HALOGEN BONDING
SCHIFF BASE
VANADIUM(V)
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/143334
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/143334
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Exploration of Br···O halogen bonding interactions in dinuclear vanadium(V) complexes with schiff base ligandsThakur, SnehasishGil, Diego MauricioFrontera, AntonioChattopadhyay, ShouvikDFT CALCULATIONDINUCLEARHALOGEN BONDINGSCHIFF BASEVANADIUM(V)https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1An oxo-bridged dinuclear vanadium(V) complex, (µ-O)2[V(O)(L)]2, [where HL = 2-((2-(methylamino)ethylimino)methyl)-4-bromo-6-methoxyphenol] has been synthesized and characterized by elemental and spectral analysis. Structure of the complex has been determined by single crystal X-ray diffraction study. The complex generates an infinite 1D chain governed by Br···O halogen bond involving the oxygen atoms of the VO2+ unit as electron donor and the σ-hole at the halogen as electron acceptor. The molecular electrostatic potential (MEP) surface of the complex has been computed, which indicates that the most electron rich part corresponds to the oxygen atoms of the VO2+ unit and the existence of a σ-hole (+9.4 kcal/mol) around Br atom, and therefore justifies the formation of a directional halogen bonding interaction. The interaction in the complex has also been characterized energetically by using the Bader´s quantum theory of "atoms in molecules" (QTAIM). The contribution of the halogen bond is found to be ∼ ?6.3 kcal/mol, which is in the range of typical halogen bonds. The results have been compared with the energies of Br···O halogen bond interactions in a structurally similar oxo-bridged dinuclear vanadium(V) complex.Fil: Thakur, Snehasish. Jadavpur University; IndiaFil: Gil, Diego Mauricio. Universidad Nacional de Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Orgánica; ArgentinaFil: Frontera, Antonio. Universidad de las Islas Baleares; EspañaFil: Chattopadhyay, Shouvik. Jadavpur University; IndiaPergamon-Elsevier Science Ltd2020-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/143334Thakur, Snehasish; Gil, Diego Mauricio; Frontera, Antonio; Chattopadhyay, Shouvik; Exploration of Br···O halogen bonding interactions in dinuclear vanadium(V) complexes with schiff base ligands; Pergamon-Elsevier Science Ltd; Polyhedron; 187; 9-2020; 1-7; 1146760277-53871873-3719CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.poly.2020.114676info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0277538720303338info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:20:31Zoai:ri.conicet.gov.ar:11336/143334instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-10 13:20:32.157CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Exploration of Br···O halogen bonding interactions in dinuclear vanadium(V) complexes with schiff base ligands
title Exploration of Br···O halogen bonding interactions in dinuclear vanadium(V) complexes with schiff base ligands
spellingShingle Exploration of Br···O halogen bonding interactions in dinuclear vanadium(V) complexes with schiff base ligands
Thakur, Snehasish
DFT CALCULATION
DINUCLEAR
HALOGEN BONDING
SCHIFF BASE
VANADIUM(V)
title_short Exploration of Br···O halogen bonding interactions in dinuclear vanadium(V) complexes with schiff base ligands
title_full Exploration of Br···O halogen bonding interactions in dinuclear vanadium(V) complexes with schiff base ligands
title_fullStr Exploration of Br···O halogen bonding interactions in dinuclear vanadium(V) complexes with schiff base ligands
title_full_unstemmed Exploration of Br···O halogen bonding interactions in dinuclear vanadium(V) complexes with schiff base ligands
title_sort Exploration of Br···O halogen bonding interactions in dinuclear vanadium(V) complexes with schiff base ligands
dc.creator.none.fl_str_mv Thakur, Snehasish
Gil, Diego Mauricio
Frontera, Antonio
Chattopadhyay, Shouvik
author Thakur, Snehasish
author_facet Thakur, Snehasish
Gil, Diego Mauricio
Frontera, Antonio
Chattopadhyay, Shouvik
author_role author
author2 Gil, Diego Mauricio
Frontera, Antonio
Chattopadhyay, Shouvik
author2_role author
author
author
dc.subject.none.fl_str_mv DFT CALCULATION
DINUCLEAR
HALOGEN BONDING
SCHIFF BASE
VANADIUM(V)
topic DFT CALCULATION
DINUCLEAR
HALOGEN BONDING
SCHIFF BASE
VANADIUM(V)
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv An oxo-bridged dinuclear vanadium(V) complex, (µ-O)2[V(O)(L)]2, [where HL = 2-((2-(methylamino)ethylimino)methyl)-4-bromo-6-methoxyphenol] has been synthesized and characterized by elemental and spectral analysis. Structure of the complex has been determined by single crystal X-ray diffraction study. The complex generates an infinite 1D chain governed by Br···O halogen bond involving the oxygen atoms of the VO2+ unit as electron donor and the σ-hole at the halogen as electron acceptor. The molecular electrostatic potential (MEP) surface of the complex has been computed, which indicates that the most electron rich part corresponds to the oxygen atoms of the VO2+ unit and the existence of a σ-hole (+9.4 kcal/mol) around Br atom, and therefore justifies the formation of a directional halogen bonding interaction. The interaction in the complex has also been characterized energetically by using the Bader´s quantum theory of "atoms in molecules" (QTAIM). The contribution of the halogen bond is found to be ∼ ?6.3 kcal/mol, which is in the range of typical halogen bonds. The results have been compared with the energies of Br···O halogen bond interactions in a structurally similar oxo-bridged dinuclear vanadium(V) complex.
Fil: Thakur, Snehasish. Jadavpur University; India
Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Orgánica; Argentina
Fil: Frontera, Antonio. Universidad de las Islas Baleares; España
Fil: Chattopadhyay, Shouvik. Jadavpur University; India
description An oxo-bridged dinuclear vanadium(V) complex, (µ-O)2[V(O)(L)]2, [where HL = 2-((2-(methylamino)ethylimino)methyl)-4-bromo-6-methoxyphenol] has been synthesized and characterized by elemental and spectral analysis. Structure of the complex has been determined by single crystal X-ray diffraction study. The complex generates an infinite 1D chain governed by Br···O halogen bond involving the oxygen atoms of the VO2+ unit as electron donor and the σ-hole at the halogen as electron acceptor. The molecular electrostatic potential (MEP) surface of the complex has been computed, which indicates that the most electron rich part corresponds to the oxygen atoms of the VO2+ unit and the existence of a σ-hole (+9.4 kcal/mol) around Br atom, and therefore justifies the formation of a directional halogen bonding interaction. The interaction in the complex has also been characterized energetically by using the Bader´s quantum theory of "atoms in molecules" (QTAIM). The contribution of the halogen bond is found to be ∼ ?6.3 kcal/mol, which is in the range of typical halogen bonds. The results have been compared with the energies of Br···O halogen bond interactions in a structurally similar oxo-bridged dinuclear vanadium(V) complex.
publishDate 2020
dc.date.none.fl_str_mv 2020-09
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/143334
Thakur, Snehasish; Gil, Diego Mauricio; Frontera, Antonio; Chattopadhyay, Shouvik; Exploration of Br···O halogen bonding interactions in dinuclear vanadium(V) complexes with schiff base ligands; Pergamon-Elsevier Science Ltd; Polyhedron; 187; 9-2020; 1-7; 114676
0277-5387
1873-3719
CONICET Digital
CONICET
url http://hdl.handle.net/11336/143334
identifier_str_mv Thakur, Snehasish; Gil, Diego Mauricio; Frontera, Antonio; Chattopadhyay, Shouvik; Exploration of Br···O halogen bonding interactions in dinuclear vanadium(V) complexes with schiff base ligands; Pergamon-Elsevier Science Ltd; Polyhedron; 187; 9-2020; 1-7; 114676
0277-5387
1873-3719
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.poly.2020.114676
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0277538720303338
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.48226

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