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dc.contributor.author
Thakur, Snehasish
dc.contributor.author
Gil, Diego Mauricio
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dc.contributor.author
Frontera, Antonio
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dc.contributor.author
Chattopadhyay, Shouvik
dc.date.available
2021-10-12T20:20:43Z
dc.date.issued
2020-09
dc.identifier.citation
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
dc.identifier.issn
0277-5387
dc.identifier.uri
http://hdl.handle.net/11336/143334
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Pergamon-Elsevier Science Ltd
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
DFT CALCULATION
dc.subject
DINUCLEAR
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HALOGEN BONDING
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SCHIFF BASE
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VANADIUM(V)
dc.subject.classification
Química Inorgánica y Nuclear
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dc.subject.classification
Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
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dc.title
Exploration of Br···O halogen bonding interactions in dinuclear vanadium(V) complexes with schiff base ligands
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-07-01T13:53:00Z
dc.identifier.eissn
1873-3719
dc.journal.volume
187
dc.journal.pagination
1-7; 114676
dc.journal.pais
Estados Unidos
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dc.description.fil
Fil: Thakur, Snehasish. Jadavpur University; India
dc.description.fil
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
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Fil: Frontera, Antonio. Universidad de las Islas Baleares; España
dc.description.fil
Fil: Chattopadhyay, Shouvik. Jadavpur University; India
dc.journal.title
Polyhedron
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.poly.2020.114676
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0277538720303338
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