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dc.contributor.author
Cortés, Iván
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dc.contributor.author
Cabrera Trujillo, Jorge Juan
dc.contributor.author
Fernández, Israel
dc.date.available
2022-08-20T02:24:49Z
dc.date.issued
2021-10
dc.identifier.citation
Cortés, Iván; Cabrera Trujillo, Jorge Juan; Fernández, Israel; Influence of the CH/B replacement on the reactivity of boranthrene and related compounds; American Chemical Society; ACS Organic & Inorganic Au; 2; 1; 10-2021; 44-52
dc.identifier.issn
2694-247X
dc.identifier.uri
http://hdl.handle.net/11336/166176
dc.description.abstract
The influence of the replacement of CH groups by boron atoms on the reactivity of planar polycyclic aromatic hydrocarbons has been explored by means of computational tools. To this end, [4 + 2]-cycloaddition reactions involving anthracene and neutral boranthrene with different dienophiles such as ethylene, acetylene, and CO2 have been compared. In addition, the influence of additional fused aromatic rings (pentacene or borapentacene) on the reactivity of these species has been also explored. It was found that the B-doped systems are systematically much more reactive than their all-carbon counterparts from both kinetic and thermodynamic points of view. The observed trends in reactivity are quantitatively analyzed in detail using state-of-the-art methods, namely, the activation strain model of reactivity and the energy decomposition analysis method. Our calculations reveal the importance of molecular orbital interactions as the key factor responsible for the enhanced reactivity of the B-doped systems.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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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
BORANTHRENE
dc.subject
ANTHRACENE
dc.subject
REACTIVITY
dc.subject
DENSITY FUNCTIONAL THEORY CALCULATIONS
dc.subject
CYCLOADDITION
dc.subject.classification
Química Orgánica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Influence of the CH/B replacement on the reactivity of boranthrene and related compounds
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-07-04T20:02:59Z
dc.journal.volume
2
dc.journal.number
1
dc.journal.pagination
44-52
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Washington
dc.description.fil
Fil: Cortés, Iván. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina
dc.description.fil
Fil: Cabrera Trujillo, Jorge Juan. Universidad Complutense de Madrid; España
dc.description.fil
Fil: Fernández, Israel. Universidad Complutense de Madrid; España
dc.journal.title
ACS Organic & Inorganic Au
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acsorginorgau.1c00023
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acsorginorgau.1c00023
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