Molecular Mechanics Study of Cyclic and Unsymmetrical 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 ralative stabilities of the 1,1- and 1,2-isomers. Using the molecular mechanics method, characteristic distances and angles have been calculated and compared with available experimental data. In order to rationalize the results, different energy components are discussed in a comparative fashion. A fairly satisfactory agreement between the theoretical and experimental data have been found. Some possible extensions are pointed out to complement this kind of analysis.
Centro de Química Inorgánica
Materia
Ciencias Exactas
Química
Experimental Data
Molecular Mechanic
Mechanics Study
Satisfactory Agreement
Mechanic Method
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/135010
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/135010
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Molecular Mechanics Study of Cyclic and Unsymmetrical Diborane(4) CompoundsRendtorff Birrer, Nicolás MaximilianoCastro, Eduardo AlbertoCiencias ExactasQuímicaExperimental DataMolecular MechanicMechanics StudySatisfactory AgreementMechanic MethodThe results of a theoretical study on the structure of some diborane(4) compounds are presented in order to analyze the ralative stabilities of the 1,1- and 1,2-isomers. Using the molecular mechanics method, characteristic distances and angles have been calculated and compared with available experimental data. In order to rationalize the results, different energy components are discussed in a comparative fashion. A fairly satisfactory agreement between the theoretical and experimental data have been found. Some possible extensions are pointed out to complement this kind of analysis.Centro de Química Inorgánica2003-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf1881-1883http://sedici.unlp.edu.ar/handle/10915/135010enginfo:eu-repo/semantics/altIdentifier/issn/1070-3632info:eu-repo/semantics/altIdentifier/issn/1608-3350info:eu-repo/semantics/altIdentifier/doi/10.1023/b:rugc.0000025147.79353.c1info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-11-12T10:56:14Zoai:sedici.unlp.edu.ar:10915/135010Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-11-12 10:56:14.741SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Molecular Mechanics Study of Cyclic and Unsymmetrical Diborane(4) Compounds
title Molecular Mechanics Study of Cyclic and Unsymmetrical Diborane(4) Compounds
spellingShingle Molecular Mechanics Study of Cyclic and Unsymmetrical Diborane(4) Compounds
Rendtorff Birrer, Nicolás Maximiliano
Ciencias Exactas
Química
Experimental Data
Molecular Mechanic
Mechanics Study
Satisfactory Agreement
Mechanic Method
title_short Molecular Mechanics Study of Cyclic and Unsymmetrical Diborane(4) Compounds
title_full Molecular Mechanics Study of Cyclic and Unsymmetrical Diborane(4) Compounds
title_fullStr Molecular Mechanics Study of Cyclic and Unsymmetrical Diborane(4) Compounds
title_full_unstemmed Molecular Mechanics Study of Cyclic and Unsymmetrical Diborane(4) Compounds
title_sort Molecular Mechanics Study of Cyclic and Unsymmetrical 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 Ciencias Exactas
Química
Experimental Data
Molecular Mechanic
Mechanics Study
Satisfactory Agreement
Mechanic Method
topic Ciencias Exactas
Química
Experimental Data
Molecular Mechanic
Mechanics Study
Satisfactory Agreement
Mechanic Method
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 ralative stabilities of the 1,1- and 1,2-isomers. Using the molecular mechanics method, characteristic distances and angles have been calculated and compared with available experimental data. In order to rationalize the results, different energy components are discussed in a comparative fashion. A fairly satisfactory agreement between the theoretical and experimental data have been found. Some possible extensions are pointed out to complement this kind 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 ralative stabilities of the 1,1- and 1,2-isomers. Using the molecular mechanics method, characteristic distances and angles have been calculated and compared with available experimental data. In order to rationalize the results, different energy components are discussed in a comparative fashion. A fairly satisfactory agreement between the theoretical and experimental data have been found. Some possible extensions are pointed out to complement this kind of analysis.
publishDate 2003
dc.date.none.fl_str_mv 2003-12
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/10915/135010
url http://sedici.unlp.edu.ar/handle/10915/135010
dc.language.none.fl_str_mv eng
language eng
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info:eu-repo/semantics/altIdentifier/issn/1608-3350
info:eu-repo/semantics/altIdentifier/doi/10.1023/b:rugc.0000025147.79353.c1
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
1881-1883
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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