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dc.contributor.author
Torres Vega, Juan J.
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Alcoba, Diego Ricardo
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Oña, Ofelia Beatriz
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Vasquez Espinal, A.
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Baez Grez, R.
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Lain, Luis
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Torre, Alicia
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García, Victor Raúl
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Tiznado, William
dc.date.available
2022-10-04T11:14:29Z
dc.date.issued
2021-12
dc.identifier.citation
Torres Vega, Juan J.; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Vasquez Espinal, A. ; Baez Grez, R. ; et al.; Analysis of Local and Global Aromaticity in Si3C5 and Si4C8 Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon; Multidisciplinary Digital Publishing Institute; Chemistry (Switzerland); 3; 4; 12-2021; 1101-1112
dc.identifier.issn
2624-8549
dc.identifier.uri
http://hdl.handle.net/11336/171620
dc.description.abstract
The minimum energy structures of the Si3C5 and Si4C8 clusters are planar and contain planar tetracoordinate carbons (ptCs). These species have been classified, qualitatively, as global (π) and local (σ) aromatics according to the adaptive natural density partitioning (AdNDP) method, which is an orbital localization method. This work evaluates these species’ aromaticity, focusing on confirming and quantifying their global and local aromatic character. For this purpose, we use an orbital localization method based on the partitioning of the molecular space according to the topology of the electronic localization function (LOC-ELF). In addition, the magnetically induced current density is analyzed. The LOC-ELF-based analysis coincides with the AdNDP study (double aromaticity, global, and local). Moreover, the current density analysis detects global and local ring currents. The strength of the global and local current circuit is significant, involving 4n + 2 π- and σ-electrons, respectively. The latter implicates the Si-ptC-Si fragment, which would be related to the 3c-2e σ-bond detected by the orbital localization methods in this fragment.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Multidisciplinary Digital Publishing Institute
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by/2.5/ar/
dc.subject
CHEMICAL BONDING
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CLUSTERS
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CURRENT DENSITY ANALYSIS
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ELECTRON DELOCALIZATION
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ELECTRON LOCALIZATION FUNCTION (ELF)
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LOCAL AND GLOBAL AROMATICITY
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ORBITAL LOCALIZATION
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PLANAR TETRACOORDINATE CARBON (PTC)
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Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Analysis of Local and Global Aromaticity in Si3C5 and Si4C8 Clusters. Aromatic Species Containing Planar Tetracoordinate Carbon
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-09-20T10:44:07Z
dc.journal.volume
3
dc.journal.number
4
dc.journal.pagination
1101-1112
dc.journal.pais
Suiza
dc.journal.ciudad
Basel
dc.description.fil
Fil: Torres Vega, Juan J.. Universidad Nacional Mayor de San Marcos; Perú
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Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
dc.description.fil
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
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Fil: Vasquez Espinal, A.. Universidad Andrés Bello; Chile
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Fil: Baez Grez, R.. Universidad Andrés Bello; Chile
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Fil: Lain, Luis. Universidad del País Vasco; España
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Fil: Torre, Alicia. Universidad del País Vasco; España
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Fil: García, Victor Raúl. Universidad Nacional Mayor de San Marcos; Perú. Universidad Andrés Bello; Chile
dc.description.fil
Fil: Tiznado, William. Universidad Andrés Bello; Chile
dc.journal.title
Chemistry (Switzerland)
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.mdpi.com/2624-8549/3/4/80
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.3390/chemistry3040080
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