Interactions of the potential antitumor agent vanadocene dichloride with C20 and M+@C20 (M = Li, Na, K) nano-cages: A DFT investigation

Abstract

This study investigated the interaction of vanadocene dichloride complex (VDC) as anticancer agent with C20 and M+@C20 (M = Li, Na, K) nano-cages at M06-2X/6-311g(d,p) level of theory. Corrected interaction energy values between two fragment were evaluated. Computed C…Cl* distances of the Cp2VCl2…C20 and Cp2VCl2…M+@C20 molecules were compared. C…Cl interaction between VDC and nano-caged was illustrated QTAIM and RDG analyses. Interaction influence on the molecular orbital results were provided and compared with free VDC. Charge flows between two fragments were determined with electrophilicity-based charge transfer (ECT). Also, 35Cl NQR and EPR parameters of the Cp2VCl2…C20 and Cp2VCl2…M+@C20 complexes were computed. Metal effect on the computed spectroscopic parameters were illustrated.

Keywords

• Vanadocene dichloride (VDC)
• Antitumor
• Quantum theory of atoms in molecules (QTAIM)
• Reduced Density Gradient (RDG)
• 35Cl NQR parameters
• EPR parameters