Reaction of metcar Ti8C12 with halogen-containing addends

Ab initio electron density functional method in the discrete-variational scheme was used to perform self-consistent calculations of the electronic structure of Ti8C12Cl2 and Ti8C12(CHCl3), i.e., the adducts of reaction between the Ti8C12 metallocarbohedrene and halogen-containing addends (Cl-2 and CHCl3 molecules). The electronic states, charge distributions, and chemical bonds of the obtained adducts were analyzed. The results were compared with calculations of the Ti8C12Cl complex that can be treated as a model of the destruction stage of the addends. General conditions for the interaction of halogenated addends with metcars in the molecular and crystalline states are discussed based on the data obtained.