Theoretical study on the coplanar double-cage dodecahedrane C35H30
文献情報
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.
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