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Magnesium Monocationic Complexes: A Theoretical Study of Metal Ion Binding Energies and Gas-Phase Association Kinetics

Dunbar, Robert C.; Petrie, Simon


Bond dissociation energies (BDEs) for complexes of ground state Mg+ (2S) with several small oxygen- and nitrogen-containing ligands (H2O, CO, CO2, H2CO, CH3OH, HCOOH, H2CCO, CH3CHO, c-C2H4O, H2CCHOH, CH3CH2OH, CH3OCH3, NH3, HCN, H2CNH, CH3NH2, CH3CN, CH3CH2NH2, (CH3)2NH, H2NCN, and HCONH2) have been calculated at the CP-dG2thaw level of theory. These BDE values, as well as counterpoise-corrected MP2(thaw)/6-311+G(2df,p) calculations on the Mg+ complexes of several larger ligands, augment and...[Show more]

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp046777m


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