Theoretical Study on the Interaction of o-Tetrafluorophenylene Mercury with Ethylene and Acetylene 英文参考文献.docVIP

Molecules 2003, 8, 418-429 molecules ISSN 1420-3049 / Theoretical Study on the Interaction of o-Tetrafluorophenylene Mercury with Ethylene and Acetylene ? Eduardo A. Castro* CEQUINOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Calles 47 y 115, C.C. 962, La Plata 1900, Argentina ? Previously published on the ChemWeb Chemistry Preprint Server as CPS: physchem/0207010 * To whom correspondence should be addressed; e-mail: castro@.ar / jubert@.ar Received: 4 February 2003; in revised form: 17 March 2003 / Accepted: 20 March 2003 / Published: 31 May 2003 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. Keywords: μ6-η :η :η :η :η :η bonding mode – o-tetrafluorophenylene mercury – 2 2 2 2 2 2 ethylene - acetylene – AM1 semiempirical method.  Molecules 2003, 8 419 Introduction The affinity of mercury for aromatic compounds is well documented. While electrophilic mercuration reactions [1] and π-complex formation [2,3] substantiate the high affinity of Hg +2 cations for arenes, weaker but measurable interactions also occur between arenes and organomercurials [4]. Recently, it has been reported that benzene has been sandwiched between two identical planar trimetallic molecules (o-tetrafluorophenylene mercury, 1, Scheme 1)