Boron avoids cycloalkane-like structures in the LinBnH2n series

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The stability of the LinBnH2n (n = 3–6) series was analyzed using quantum chemical calculations, and it was found that cyclic isomers are not energetically favored. This is different to what happens in their organic counterparts (CnH2n), where cyclopentane (C5H10) and cyclohexane (C6H12) are the low...

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Detalles Bibliográficos
Autores: Vasquez-Espinal, A, Torres-Vega, JJ, Alvarez-Thon, L, Fuentealba, P, Islas, R, Tiznado, W
Formato: artículo
Fecha de Publicación:2016
Institución:Consejo Nacional de Ciencia Tecnología e Innovación
Repositorio:CONCYTEC-Institucional
Lenguaje:inglés
OAI Identifier:oai:repositorio.concytec.gob.pe:20.500.12390/1027
Enlace del recurso:https://hdl.handle.net/20.500.12390/1027
https://doi.org/10.1039/c5nj02051d
Nivel de acceso:acceso abierto
Materia:Natural Density
Boron
Density Functional Theory
https://purl.org/pe-repo/ocde/ford#1.04.00
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oai_identifier_str oai:repositorio.concytec.gob.pe:20.500.12390/1027
network_acronym_str CONC
network_name_str CONCYTEC-Institucional
repository_id_str 4689
dc.title.none.fl_str_mv Boron avoids cycloalkane-like structures in the LinBnH2n series
title Boron avoids cycloalkane-like structures in the LinBnH2n series
spellingShingle Boron avoids cycloalkane-like structures in the LinBnH2n series
Vasquez-Espinal, A
Natural Density
Boron
Density Functional Theory
Density Functional Theory
https://purl.org/pe-repo/ocde/ford#1.04.00
title_short Boron avoids cycloalkane-like structures in the LinBnH2n series
title_full Boron avoids cycloalkane-like structures in the LinBnH2n series
title_fullStr Boron avoids cycloalkane-like structures in the LinBnH2n series
title_full_unstemmed Boron avoids cycloalkane-like structures in the LinBnH2n series
title_sort Boron avoids cycloalkane-like structures in the LinBnH2n series
author Vasquez-Espinal, A
author_facet Vasquez-Espinal, A
Torres-Vega, JJ
Alvarez-Thon, L
Fuentealba, P
Islas, R
Tiznado, W
author_role author
author2 Torres-Vega, JJ
Alvarez-Thon, L
Fuentealba, P
Islas, R
Tiznado, W
author2_role author
author
author
author
author
dc.contributor.author.fl_str_mv Vasquez-Espinal, A
Torres-Vega, JJ
Alvarez-Thon, L
Fuentealba, P
Islas, R
Tiznado, W
dc.subject.none.fl_str_mv Natural Density
topic Natural Density
Boron
Density Functional Theory
Density Functional Theory
https://purl.org/pe-repo/ocde/ford#1.04.00
dc.subject.es_PE.fl_str_mv Boron
Density Functional Theory
Density Functional Theory
dc.subject.ocde.none.fl_str_mv https://purl.org/pe-repo/ocde/ford#1.04.00
description The stability of the LinBnH2n (n = 3–6) series was analyzed using quantum chemical calculations, and it was found that cyclic isomers are not energetically favored. This is different to what happens in their organic counterparts (CnH2n), where cyclopentane (C5H10) and cyclohexane (C6H12) are the low-lying isomers. Apparently, aromaticity is a key-stabilizing factor that needs to be considered for designing stable lithium-boron hydride analogues of cyclic organic compounds. This is verified in the Li3B3H3+ system, which has been designed as the smallest aromatic carbocation (C3H3+) analogue. The global minimum structure of Li3B3H3+ contains a triangular B3H32− moiety, which has structural and chemical bonding features similar to its organic counterpart. Besides, this new cluster is classified as aromatic according to both the 4n + 2 Hückel rule and the analysis of the induced magnetic field. This theoretical evidence leads us to propose this cluster as a viable target for experimental detection in the gas phase.
publishDate 2016
dc.date.accessioned.none.fl_str_mv 2024-05-30T23:13:38Z
dc.date.available.none.fl_str_mv 2024-05-30T23:13:38Z
dc.date.issued.fl_str_mv 2016
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.uri.none.fl_str_mv https://hdl.handle.net/20.500.12390/1027
dc.identifier.doi.none.fl_str_mv https://doi.org/10.1039/c5nj02051d
dc.identifier.isi.none.fl_str_mv 372425600017
url https://hdl.handle.net/20.500.12390/1027
https://doi.org/10.1039/c5nj02051d
identifier_str_mv 372425600017
dc.language.iso.none.fl_str_mv eng
language eng
dc.relation.ispartof.none.fl_str_mv New Journal of Chemistry
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:CONCYTEC-Institucional
instname:Consejo Nacional de Ciencia Tecnología e Innovación
instacron:CONCYTEC
instname_str Consejo Nacional de Ciencia Tecnología e Innovación
instacron_str CONCYTEC
institution CONCYTEC
reponame_str CONCYTEC-Institucional
collection CONCYTEC-Institucional
repository.name.fl_str_mv Repositorio Institucional CONCYTEC
repository.mail.fl_str_mv repositorio@concytec.gob.pe
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spelling Publicationrp02910600rp01498500rp02911600rp02908600rp02909600rp02736500Vasquez-Espinal, ATorres-Vega, JJAlvarez-Thon, LFuentealba, PIslas, RTiznado, W2024-05-30T23:13:38Z2024-05-30T23:13:38Z2016https://hdl.handle.net/20.500.12390/1027https://doi.org/10.1039/c5nj02051d372425600017The stability of the LinBnH2n (n = 3–6) series was analyzed using quantum chemical calculations, and it was found that cyclic isomers are not energetically favored. This is different to what happens in their organic counterparts (CnH2n), where cyclopentane (C5H10) and cyclohexane (C6H12) are the low-lying isomers. Apparently, aromaticity is a key-stabilizing factor that needs to be considered for designing stable lithium-boron hydride analogues of cyclic organic compounds. This is verified in the Li3B3H3+ system, which has been designed as the smallest aromatic carbocation (C3H3+) analogue. The global minimum structure of Li3B3H3+ contains a triangular B3H32− moiety, which has structural and chemical bonding features similar to its organic counterpart. Besides, this new cluster is classified as aromatic according to both the 4n + 2 Hückel rule and the analysis of the induced magnetic field. This theoretical evidence leads us to propose this cluster as a viable target for experimental detection in the gas phase.Consejo Nacional de Ciencia, Tecnología e Innovación Tecnológica - ConcytecengRoyal Society of ChemistryNew Journal of Chemistryinfo:eu-repo/semantics/openAccessNatural DensityBoron-1Density Functional Theory-1Density Functional Theory-1https://purl.org/pe-repo/ocde/ford#1.04.00-1Boron avoids cycloalkane-like structures in the LinBnH2n seriesinfo:eu-repo/semantics/articlereponame:CONCYTEC-Institucionalinstname:Consejo Nacional de Ciencia Tecnología e Innovacióninstacron:CONCYTEC20.500.12390/1027oai:repositorio.concytec.gob.pe:20.500.12390/10272024-05-30 16:00:32.121http://purl.org/coar/access_right/c_14cbinfo:eu-repo/semantics/closedAccessmetadata only accesshttps://repositorio.concytec.gob.peRepositorio Institucional CONCYTECrepositorio@concytec.gob.pe#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#<Publication xmlns="https://www.openaire.eu/cerif-profile/1.1/" id="850a8f1a-cbb9-47b5-a6da-b98a34b48f5f"> <Type xmlns="https://www.openaire.eu/cerif-profile/vocab/COAR_Publication_Types">http://purl.org/coar/resource_type/c_1843</Type> <Language>eng</Language> <Title>Boron avoids cycloalkane-like structures in the LinBnH2n series</Title> <PublishedIn> <Publication> <Title>New Journal of Chemistry</Title> </Publication> </PublishedIn> <PublicationDate>2016</PublicationDate> <DOI>https://doi.org/10.1039/c5nj02051d</DOI> <ISI-Number>372425600017</ISI-Number> <Authors> <Author> <DisplayName>Vasquez-Espinal, A</DisplayName> <Person id="rp02910" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Torres-Vega, JJ</DisplayName> <Person id="rp01498" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Alvarez-Thon, L</DisplayName> <Person id="rp02911" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Fuentealba, P</DisplayName> <Person id="rp02908" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Islas, R</DisplayName> <Person id="rp02909" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> <Author> <DisplayName>Tiznado, W</DisplayName> <Person id="rp02736" /> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> </Authors> <Editors> </Editors> <Publishers> <Publisher> <DisplayName>Royal Society of Chemistry</DisplayName> <OrgUnit /> </Publisher> </Publishers> <Keyword>Natural Density</Keyword> <Keyword>Boron</Keyword> <Keyword>Density Functional Theory</Keyword> <Keyword>Density Functional Theory</Keyword> <Abstract>The stability of the LinBnH2n (n = 3–6) series was analyzed using quantum chemical calculations, and it was found that cyclic isomers are not energetically favored. This is different to what happens in their organic counterparts (CnH2n), where cyclopentane (C5H10) and cyclohexane (C6H12) are the low-lying isomers. Apparently, aromaticity is a key-stabilizing factor that needs to be considered for designing stable lithium-boron hydride analogues of cyclic organic compounds. This is verified in the Li3B3H3+ system, which has been designed as the smallest aromatic carbocation (C3H3+) analogue. The global minimum structure of Li3B3H3+ contains a triangular B3H32− moiety, which has structural and chemical bonding features similar to its organic counterpart. Besides, this new cluster is classified as aromatic according to both the 4n + 2 Hückel rule and the analysis of the induced magnetic field. This theoretical evidence leads us to propose this cluster as a viable target for experimental detection in the gas phase.</Abstract> <Access xmlns="http://purl.org/coar/access_right" > </Access> </Publication> -1
score 13.918182
Boron avoids cycloalkane-like structures in the LinBnH2n series
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