Charge transfer complex study remains of paramount importance in material science research. A novel charge transfer complex CTC including hydrogen bonding between the donor β-cyclodextrin with the π-acceptors tetracyanoethylene (TCNE) and dichlorodicyanobenzoquinone (DDQ) have been synthesized and characterized experimentally and theoretically.
The solid complex was prepared and characterized by 1H NMR and FT-IR spectroscopies, the complex was formed in 1:1 ratio, with good evidences for existing both charge transfer and hydrogen bonding in its molecular structure. Density functional theory B3LYPDFT at the basis set 6-31G (d,p) has been running out in gas phase to support the experimental results.
The optimization energy, complexation energy, geometrical parameters, Mullikan atomic charges, LUMO and HOMO energies as well as non-linear optical (NLO) were calculated and interpreted; they strongly referred the high stability of the complex to the existence of charge transfer beside hydrogen bonding in the formed. In addition, Bader's atoms-in-molecule (AIM) and natural bonding orbital (NBO) calculations were analysed and discussed; they clearly demonstrate that a charge transfer was occurring between DDQ, TCNE and β-CD molecules. Theoretical studies propose that hydrophobic interaction and hydrogen bonding play significant role in determining the stability of the complexes.