Association of metal cations with alkanes: Na(CH4)+ versus Cu(CH4)+ as molecular models |
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| Authors: | Lotfi Bouslama Hélène Mestdagh Christian Rolando Michèle Suard |
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| Institution: | (1) Ecole Normale Supérieure, Département de Chimie, Laboratoire de l'Activation Moléculaire, URA 1110 du CNRS, Laboratoire associé à l'Université Pierre et Marie Curie, 24 rue Lhomond, F-75231 PARIS Cedex 05, France;(2) Ecole Normale Supérieure, Département de Chimie, Laboratoire de Chimie Quantique, 1 rue Maurice Arnoux, F-92120 Montrouge, France |
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| Abstract: | Summary
Ab initio molecular orbital calculations give small stabilization energies for the various Na(CH4)+ adducts (less than 4 kcal mol–1), but predict a stronger binding for the copper compounds (about 13 kcal mol–1). The different behaviour of Na+ and Cu+, already present at the SCF level, is reinforced by electron correlation. This can be attributed to an important contribution of the dispersion energy to the binding energy of the copper ion: about 40% of the total, including basis set superposition corrections.Dedicated to Mrs A. Pullman |
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| Keywords: | Na(CH4)+ Cu(CH4)+ Adducts Binding energy Bonds |
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