Research Article
Five Regioisomers of Dimethyl Dodecahedrane Derivatives: A Hybrid DFT B3LYP Study
Figure 2
The (a) HOMOs and (b) LUMOs of the fully optimized geometries of the five C20H18(CH3)2 derivatives using B3LYP/6-31G(d,p) calculations. Here -, -, and -axis represent the frontier orbitals, looking from , , and direction, respectively. The HOMOs of C20H18(CH3)2 derivatives (isovalue = 0.05). trans-2 (HOMO: −7.08 eV) and the others (HOMO: −7.05); C20H20 (HOMO: −7.09 eV). The LUMOs of C20H18(CH3)2 derivatives (isovalue = 0.05). Five dimethyl derivatives (LUMO: 0.98 eV); C20H20 (LUMO: 0.90 eV).
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