QUANTUM-CHEMICAL INVESTIGATION OF THE COMPLEXATION OF TITANOCENE DICHLORIDE WITH C20 AND M+@C20 (M+ = Li, Na, K) CAGES

Abstract

In this study, the interaction of titanocene dichloride with C20 and M+@C20 (M+ = Li+, Na+, K+) cages is investigated using quantum mechanical methods. The M06-2X functional and the 6-311G(d,p) basis set are applied in these calculations. The bonding interactions between the C20 and M+@C20 clusters with the titanocene dichloride complex are examined through the energy decomposition analysis. The charge transfer between fragments is illustrated by the electrophilicity-based charge transfer (ECT). Also, the thermodynamic parameters of these interactions are calculated. Finally, the quantum theory of atoms in molecules analysis is used to assess BCP(C–Cl) within the C20 and M+@C20… titanocene dichloride complexes.