Analysis of the Interaction Between the C20 Cage and cis-Ptcl2(NH3)2: A DFT Investigation of the Solvent Effect, Structures, Properties, and Topologies

This study investigates the interaction between C 20 and the cis -PtCl 2 (NH 3 ) 2 complex using MPW1PW91 quantum chemical calculations in gas and solution phases. Two interaction modes between C 20 and the cis -PtCl 2 (NH 3 ) 2 complex are considered: I -isomer (η 2 -C 20 ) and II -isomer (η 1 -C 20 ). It also determines the effects of the solvent polarity on the dipole moment, electronic spatial extent (ESE), structural parameters, and frontier orbital energies of two possible isomers of the C 20 … cis -PtCl 2 (NH 3 ) 2 complex. The bonding interaction between C 20 and the cis -PtCl 2 (NH 3 ) 2 complex was examined through energy decomposition analysis (EDA). The metal–ligand bonds are evaluated using the percentage composition of the specific groups of frontier orbitals. The quantum theory of atoms in molecules (QTAIM) analysis is applied to assess the Pt–C bonds within the complex. Finally, the Pt–C spin-spin coupling constants are calculated using the gauge independent atomic orbital (GIAO) method.