Molecular mechanics study of the cyclic and unsymmetric diborane(4) compounds

Autores
Rendtorff Birrer, Nicolás Maximiliano; Castro, Eduardo Alberto
Año de publicación
2003
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The results of a theoretical study on the structure of some diborane(4) compounds are presented in order to analyze the issue related to the relative stabilities of the 1,1- vs. 1,2-isomers. Through the employment of the molecular mechanics method, characteristic distances and angles are given and they are compared with available experimental data. In order to rationalize the results, the different energy components are discussed in a comparative fashion. We find a rather satisfactory agreement between theoretical and experimental data. Some possible future extensions are pointed out to complement this sort of analysis.
Centro de Química Inorgánica
Materia
Física
Química
Ciencias Exactas
Diborane (4) compounds
Molecular mechanics
Molecular geometry
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/107653

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spelling Molecular mechanics study of the cyclic and unsymmetric diborane(4) compoundsRendtorff Birrer, Nicolás MaximilianoCastro, Eduardo AlbertoFísicaQuímicaCiencias ExactasDiborane (4) compoundsMolecular mechanicsMolecular geometryThe results of a theoretical study on the structure of some diborane(4) compounds are presented in order to analyze the issue related to the relative stabilities of the 1,1- vs. 1,2-isomers. Through the employment of the molecular mechanics method, characteristic distances and angles are given and they are compared with available experimental data. In order to rationalize the results, the different energy components are discussed in a comparative fashion. We find a rather satisfactory agreement between theoretical and experimental data. Some possible future extensions are pointed out to complement this sort of analysis.Centro de Química Inorgánica2003info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf636-639http://sedici.unlp.edu.ar/handle/10915/107653enginfo:eu-repo/semantics/altIdentifier/url/http://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC5974599&blobtype=pdfinfo:eu-repo/semantics/altIdentifier/issn/1537-744Xinfo:eu-repo/semantics/altIdentifier/pmid/12920305info:eu-repo/semantics/altIdentifier/doi/10.1100/tsw.2003.48info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/2.5/ar/Creative Commons Attribution-NonCommercial-NoDerivs 2.5 Argentina (CC BY-NC-ND 2.5)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:23:56Zoai:sedici.unlp.edu.ar:10915/107653Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:23:56.914SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Molecular mechanics study of the cyclic and unsymmetric diborane(4) compounds
title Molecular mechanics study of the cyclic and unsymmetric diborane(4) compounds
spellingShingle Molecular mechanics study of the cyclic and unsymmetric diborane(4) compounds
Rendtorff Birrer, Nicolás Maximiliano
Física
Química
Ciencias Exactas
Diborane (4) compounds
Molecular mechanics
Molecular geometry
title_short Molecular mechanics study of the cyclic and unsymmetric diborane(4) compounds
title_full Molecular mechanics study of the cyclic and unsymmetric diborane(4) compounds
title_fullStr Molecular mechanics study of the cyclic and unsymmetric diborane(4) compounds
title_full_unstemmed Molecular mechanics study of the cyclic and unsymmetric diborane(4) compounds
title_sort Molecular mechanics study of the cyclic and unsymmetric diborane(4) compounds
dc.creator.none.fl_str_mv Rendtorff Birrer, Nicolás Maximiliano
Castro, Eduardo Alberto
author Rendtorff Birrer, Nicolás Maximiliano
author_facet Rendtorff Birrer, Nicolás Maximiliano
Castro, Eduardo Alberto
author_role author
author2 Castro, Eduardo Alberto
author2_role author
dc.subject.none.fl_str_mv Física
Química
Ciencias Exactas
Diborane (4) compounds
Molecular mechanics
Molecular geometry
topic Física
Química
Ciencias Exactas
Diborane (4) compounds
Molecular mechanics
Molecular geometry
dc.description.none.fl_txt_mv The results of a theoretical study on the structure of some diborane(4) compounds are presented in order to analyze the issue related to the relative stabilities of the 1,1- vs. 1,2-isomers. Through the employment of the molecular mechanics method, characteristic distances and angles are given and they are compared with available experimental data. In order to rationalize the results, the different energy components are discussed in a comparative fashion. We find a rather satisfactory agreement between theoretical and experimental data. Some possible future extensions are pointed out to complement this sort of analysis.
Centro de Química Inorgánica
description The results of a theoretical study on the structure of some diborane(4) compounds are presented in order to analyze the issue related to the relative stabilities of the 1,1- vs. 1,2-isomers. Through the employment of the molecular mechanics method, characteristic distances and angles are given and they are compared with available experimental data. In order to rationalize the results, the different energy components are discussed in a comparative fashion. We find a rather satisfactory agreement between theoretical and experimental data. Some possible future extensions are pointed out to complement this sort of analysis.
publishDate 2003
dc.date.none.fl_str_mv 2003
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/107653
url http://sedici.unlp.edu.ar/handle/10915/107653
dc.language.none.fl_str_mv eng
language eng
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info:eu-repo/semantics/altIdentifier/issn/1537-744X
info:eu-repo/semantics/altIdentifier/pmid/12920305
info:eu-repo/semantics/altIdentifier/doi/10.1100/tsw.2003.48
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
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Creative Commons Attribution-NonCommercial-NoDerivs 2.5 Argentina (CC BY-NC-ND 2.5)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Creative Commons Attribution-NonCommercial-NoDerivs 2.5 Argentina (CC BY-NC-ND 2.5)
dc.format.none.fl_str_mv application/pdf
636-639
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