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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Autor principal: Castro, Eduardo A.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2003
Materias:
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
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/35054
http://www.mdpi.com/1420-3049/8/5/418
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-35054
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
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
spellingShingle 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
Castro, Eduardo A.
Theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene
topic_facet 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
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.
format Articulo
Articulo
author Castro, Eduardo A.
author_facet Castro, Eduardo A.
author_sort Castro, Eduardo A.
title Theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene
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
publishDate 2003
url http://sedici.unlp.edu.ar/handle/10915/35054
http://www.mdpi.com/1420-3049/8/5/418
work_keys_str_mv AT castroeduardoa theoreticalstudyontheinteractionofotetrafluorophenylenemercurywithethyleneandacetylene
bdutipo_str Repositorios
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