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Competition between and π- and σ-based interactions in metal ion complexes of the phenyl radical

Petrie, Simon


Hybrid density functional theory (B3-LYP and B3-PW91) and counterpoise-corrected ab initio (MP2) calculations have been performed for the adducts of the main-group metal ions Na+, Mg+, Al+, K+, and Ca+ with the phenyl radical C6H5. While the calculated bond dissociation energies (BDEs) and complexation geometries of the alkali metal ion adducts do not differ substantially from those determined for the analogous M+/benzene π-complexes, the alkaline earth ions exhibit a strong preference for...[Show more]

CollectionsANU Research Publications
Date published: 2003
Type: Journal article
Source: International Journal of Mass Spectrometry
DOI: 10.1016/S1387-3806(03)00040-X


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