Theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene
- Autores
- Castro, Eduardo A.
- Año de publicación
- 2003
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The results of a theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene are reported. The AM1 molecular orbital semiempirical method is applied through a complete optimization procedure without any restrictions to find the optimal equilibrium geometries. The comparative capabilities of ethylene and acetylene molecules to form stable complexes with o-tetrafluorophenylene mercury are analyzed and their corresponding bonding features are discussed. Ethylene seems to be capable of forming a molecular complex while acetylene is predicted to be incapable of doing so.
Facultad de Ciencias Exactas - Materia
-
Ciencias Exactas
Química
acetylene
μ6-η2:η2:η2: η2:η2:η2 bonding mode
ethylene
AM1 semiempirical method
ethylene-acetylene
mercury
O-tetrafluorophenylene mercury
phenazone
chemical interaction
molecular dynamics - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by/3.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/35054
Ver los metadatos del registro completo
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Theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetyleneCastro, Eduardo A.Ciencias ExactasQuímicaacetyleneμ6-η2:η2:η2: η2:η2:η2 bonding modeethyleneAM1 semiempirical methodethylene-acetylenemercuryO-tetrafluorophenylene mercuryphenazonechemical interactionmolecular dynamicsThe results of a theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene are reported. The AM1 molecular orbital semiempirical method is applied through a complete optimization procedure without any restrictions to find the optimal equilibrium geometries. The comparative capabilities of ethylene and acetylene molecules to form stable complexes with o-tetrafluorophenylene mercury are analyzed and their corresponding bonding features are discussed. Ethylene seems to be capable of forming a molecular complex while acetylene is predicted to be incapable of doing so.Facultad de Ciencias Exactas2003info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf418-429http://sedici.unlp.edu.ar/handle/10915/35054enginfo:eu-repo/semantics/altIdentifier/url/http://www.mdpi.com/1420-3049/8/5/418info:eu-repo/semantics/altIdentifier/issn/1420-3049info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/3.0/Creative Commons Attribution 3.0 Unported (CC BY 3.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-22T16:38:41Zoai:sedici.unlp.edu.ar:10915/35054Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 16:38:41.921SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
Theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene |
| title |
Theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene |
| spellingShingle |
Theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene Castro, Eduardo A. Ciencias Exactas Química acetylene μ6-η2:η2:η2: η2:η2:η2 bonding mode ethylene AM1 semiempirical method ethylene-acetylene mercury O-tetrafluorophenylene mercury phenazone chemical interaction molecular dynamics |
| title_short |
Theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene |
| title_full |
Theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene |
| title_fullStr |
Theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene |
| title_full_unstemmed |
Theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene |
| title_sort |
Theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene |
| dc.creator.none.fl_str_mv |
Castro, Eduardo A. |
| author |
Castro, Eduardo A. |
| author_facet |
Castro, Eduardo A. |
| author_role |
author |
| dc.subject.none.fl_str_mv |
Ciencias Exactas Química acetylene μ6-η2:η2:η2: η2:η2:η2 bonding mode ethylene AM1 semiempirical method ethylene-acetylene mercury O-tetrafluorophenylene mercury phenazone chemical interaction molecular dynamics |
| topic |
Ciencias Exactas Química acetylene μ6-η2:η2:η2: η2:η2:η2 bonding mode ethylene AM1 semiempirical method ethylene-acetylene mercury O-tetrafluorophenylene mercury phenazone chemical interaction molecular dynamics |
| dc.description.none.fl_txt_mv |
The results of a theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene are reported. The AM1 molecular orbital semiempirical method is applied through a complete optimization procedure without any restrictions to find the optimal equilibrium geometries. The comparative capabilities of ethylene and acetylene molecules to form stable complexes with o-tetrafluorophenylene mercury are analyzed and their corresponding bonding features are discussed. Ethylene seems to be capable of forming a molecular complex while acetylene is predicted to be incapable of doing so. Facultad de Ciencias Exactas |
| description |
The results of a theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene are reported. The AM1 molecular orbital semiempirical method is applied through a complete optimization procedure without any restrictions to find the optimal equilibrium geometries. The comparative capabilities of ethylene and acetylene molecules to form stable complexes with o-tetrafluorophenylene mercury are analyzed and their corresponding bonding features are discussed. Ethylene seems to be capable of forming a molecular complex while acetylene is predicted to be incapable of doing so. |
| 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/10915/35054 |
| url |
http://sedici.unlp.edu.ar/handle/10915/35054 |
| dc.language.none.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/url/http://www.mdpi.com/1420-3049/8/5/418 info:eu-repo/semantics/altIdentifier/issn/1420-3049 |
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info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/3.0/ Creative Commons Attribution 3.0 Unported (CC BY 3.0) |
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openAccess |
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http://creativecommons.org/licenses/by/3.0/ Creative Commons Attribution 3.0 Unported (CC BY 3.0) |
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application/pdf 418-429 |
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