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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| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
2003
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| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/35054 http://www.mdpi.com/1420-3049/8/5/418 |
| Aporte de: |
| 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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