Theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene
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. T...
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2003 |
| País: | Argentina |
| Institución: | Universidad Nacional de La Plata |
| Repositorio: | SEDICI (UNLP) |
| Idioma: | inglés |
| OAI Identifier: | oai:sedici.unlp.edu.ar:10915/35054 |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/35054 |
| Access Level: | acceso abierto |
| Palabra clave: | 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 |
| Sumario: | 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. |
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