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Theoretical Study on the Interaction of o-Tetrafluorophenylene Mercury with Ethylene and Acetylene

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Author(s): Eduardo A. Castro

Journal: Molecules
ISSN 1420-3049

Volume: 8;
Issue: 5;
Start page: 418;
Date: 2003;
Original page

Keywords: μ6-η2:η2:η2:η2:η2:η2 bonding mode – o-tetrafluorophenylene mercury – ethylene - acetylene – AM1 semiempirical method

ABSTRACT
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.