Theoretical DFT Study on Cubane Molecule and Its Reduced States (C8H8n; n=0 and -1 to -4); A First Principle Study

The objective of this research is to study of cubane (C8H8) molecular deformation by stepwise reduced states (C8H8n; n=0 and -1 to -4). In this study, the molecule of cubane was optimized to obtain minimize molecular geometry and the electronic structure by density functional theory (DFT, B3LYP) at the levels of 6-311G(d). Some important properties such as bond dissociation enthalpies, densities, frontier orbital energies, thermodynamic parameters, natural bond orbital populations, heat of formations and detonation parameters were calculated for C8H8n (n=0 and -1 to -4). The calculated spectra of IR and NMR of the structures (C8H8n; n=0 and -1 to -4) were also computed. The results of the DFT investigations revealed that this compound exhibit excellent performance in its reduced form.Structural distortions of cubane - Graphical abstract

Keywords:

DFT , Cubane , ELF , Reduced states