THE NATURE OF THE CHEMICAL BOND – OLD ?· was found to be particularly helpful for estimating the…

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<ul><li><p>Dpartement de Chimie Physique, Sciences II, 30 quai E.-Ansermet 30 1211 Genve 4 / Tl 022 379 68 04</p><p>Genve, le 3 janvier 2007/sj</p><p>LE DEPARTEMENT DE CHIMIE PHYSIQUE</p><p>a le plaisir de vous inviter la</p><p>CONFERENCE</p><p>intitule</p><p>THE NATURE OF THE CHEMICAL BOND OLD QUESTIONS, NEW ANSWERS</p><p>donne par</p><p>Prof. Gernot FRENKINGFachbereich Chemie der Philipps-Universitt Marburg</p><p>le MARDI 8 MAI 2007 16h30</p><p>SALLE A100Sciences II</p><p>30 quai E.-Ansermet</p><p>Responsable : Prof. Laura Gagliardi</p></li><li><p>Dpartement de Chimie Physique, Sciences II, 30 quai E.-Ansermet 30 1211 Genve 4 / Tl 022 379 68 04</p><p>Abstract. The nature of the chemical bond is presented in most chemistry textbooks with a</p><p>mixture of heuristic bonding models which have been proven helpful for the interpretation and</p><p>classification of molecular structures and reactivities. However, the MO and VB models often</p><p>neglect important knowledge about the physical origin of the chemical bond which has been</p><p>gained in theoretical studies by Hellmann, Hirshfeld, Ruedenberg, Kutzelnigg, Schwarz and</p><p>other scientists. There is a gap between the heuristic bonding models which are used by</p><p>chemists and the physical mechanism which yields a chemical bond. In my lecture I will</p><p>present the results of an energy decomposition analysis (EDA) of chemical bonds in</p><p>transition metal complexes and molecules of main group elements. The EDA data make it</p><p>possible to characterize chemical bonds quantitatively in terms of electrostatic and covalent</p><p>bonding. It is also possible to address the question whether a bond is a single or multiple bond.</p><p>The EDA results can be used by chemists as model for the chemical bond which is in</p><p>agreement with the physics that is behind the bonding interactions.1 Very recently, the EDA</p><p>was found to be particularly helpful for estimating the strength of conjugation,</p><p>hyperconjugation and aromaticity.2</p><p>1. (a) A. Krapp, F. M. Bickelhaupt, G. Frenking, Chem. Eur. J., ASAP. (b) M. Lein and G.</p><p>Frenking, Theory and Applications of Computational Chemistry: The First 40 Years, p. 291,</p><p>C.E. Dykstra, G. Frenking, K.S. Kim, G.E. Scuseria (Eds), Elsevier, Amsterdam, 2005. (b) A.</p><p>Kovcs, C. Esterhuysen, G. Frenking, Chem. Eur. J. 2005, 11 , 1813. (c) Frenking, G.;</p><p>Wichmann, K.; Frhlich, N.; Loschen, C.; Lein, M.; Frunzke, J.; Rayn, V.M. Coord.</p><p>Chem. Rev. 2003, 238-239, 55.</p><p>2. (a) D. Cappel, S. Tllmann, A. Krapp, G. Frenking, Angew. Chem. 2005,117, 3683; Angew.</p><p>Chem. Int. Ed. Engl. 2005, 44, 3617. (b) . I. Fernndez and G. Frenking, J. Org. Chem., 2006,</p><p>71, 2251. (c) I. Fernndez and G. Frenking, Chem. Eur. J. 2006, 12, 3617. (d) I. Fernndez</p><p>and G. Frenking, Faraday Disc. 2007, 135, 403.</p></li></ul>


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