Theoretical study of the binding strength and magnetical response properties involved in the formation of the π-donor/π-acceptor [TTF–CBPQT]4+ host–guest system

The forces involved into the formation of the π-donor/π-acceptor host–guest system [TTF–CBPQT]4+ has been evaluated theoretically by using dispersion corrected DFT (DFT-D) methodologies. Three models were taken into account as follows, solely the [TTF–CBPQT]4+ system (model 1), [TTF–CBPQT][(PF6)4] (2) and [TTF–CBPQT][(PF6)4] plus acetonitrile as solvent via the continuum approach for the solvation treatment (COSMO) (3), which denotes the variation of the interaction energy according to the employed model. For model 3, the total formation (binding strength) energy calculated amounts to −8.98 kcal/mol, which is in the range of the available experimental data. In addition the through-the-space magnetic response is described, in order to gain more insights into the π-donor/π-acceptor host–guest interaction.

The quantification of the different forces involved in the host–guest system [TTF–CBPQT]4+ has been evaluated by using dispersion corrected DFT (DFT-D) methodologies.Figure optionsDownload as PowerPoint slide