Theoretical study on the coplanar double-cage dodecahedrane C35H30

Abstract

Using geometry optimization and DFT method at the B3LYP/6-31G* level of theory for C₃₅H₃₀, an equilibrium geometry is identified that has the form of a coplanar double-cage dodecahedrane. Vibrational frequencies and the IR spectrum are computed at the same level of theory. The heat of formation for C₃₅H₃₀ has been estimated in this paper. The heat of formation of C₃₅H₃₀ as well as the vibrational analysis indicates that this system enjoys sufficient stability to allow for its experimental preparation.