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
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/107653
Ver los metadatos del registro completo
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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 http://purl.org/coar/resource_type/c_6501 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 |
dc.relation.none.fl_str_mv |
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dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ 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) |
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application/pdf 636-639 |
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SEDICI (UNLP) - Universidad Nacional de La Plata |
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