The group 12 metal ions are known to catalyze reactions of unsaturated carbon–carbon bonds wiht nucleophiles, and metal–π-complexes are commonly proposed as important intermediates in these reactions. However, little experimental evidence exists to support the stability and reactivity of such adducts of the group 12 metals. To shed light on the potential existence and properties of such intermediates, we have used density functional theory to investigate the activation of ethylene by Zn2+, Cd2+, and Hg2+ in a variety of [M(L)(η2–C2H4)]n+ complexes (where L = N-donor ligands). Bond energy decomposition analysis, natural bond orbital (NBO) analysis, and molecular orbital analysis have each been used to better understand the relative stability and nature of the bonding in these compounds, particularly within the traditional Dewar-Chatt-Duncanson framework. Moreover, the electrophilic reactivity of the metal-bound ethylene moiety has been examined both from the standpoint of the stabilization of its frontier orbitals, as well as through the potential reactivity with ammonia to produce a metal–ammonioalkyl intermediate. These results support experimental observations and provide new insight into the use of group 12 metals as catalysts in important organic transformations

Investigating the binding and electrophilic activation of ethylene by group 12 metal ions

255th National Meeting (2018)

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