Mechanistic Investigation of the Carbon-Iodine Bond Activation on the Niobium-Carbon Cluster.

ABSTRACT: The activation process of carbon-iodine (C-I) bond on neutral and cationic niobium metcars (Nb₈C₁₂) is investigated using density functional theory and related computational techniques. Metallocarbohedrenes or metcars are a class of stable metal-carbide clusters of specific stoichiometry and of great interest to cluster chemists since their first discovery. The detailed reaction mechanism along with the overall energy profile of the C-I dissociation reaction on niobium metcar and its cations is presented in this paper. The tunneling-corrected rate constants and their related reaction parameters such as the pre-exponential factor are also included alongside. The major differences between the reaction mechanism of the neutral and cationic metcars are also highlighted as

SUBMITTER: Sengupta T 

PROVIDER: S-EPMC6644337 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature