Theoretical study on the coplanar double-cage dodecahedrane C35H30

Literature Information

Publication Date 2004-01-27
DOI 10.1039/B312175E
Impact Factor 3.676
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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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