Theoretical study of the isomerization of TaC+n (n = 7−13) cations

The molecular structures have been determined for TaC+n (n = 7−13) isomers. The structures considered included metallacyclic, linear, bridged, atop and metallocenic isomers. The properties of isomers such as the stabilization energies and atomic charges depend on whether the number of carbon atoms is odd or even, consistent with the experimental observations. The experimentally predicted existence of different isomers has been confirmed in the present work.