Plattenspieler trans-Orbitale

Struktur

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Orbitale

DOS-Spektrum

LUMOs

HOMOs

Orbitalenergien

231     L+9     -0.65   A
230     L+8     -0.7    A
229     L+7     -0.74   A
228     L+6     -0.98   A
227     L+5     -1.15   A
226     L+4     -1.17   A
225     L+3     -1.5    A
224     L+2     -2.46   A
223     L+1     -2.49   A
222     LUMO    -2.85   A
221     HOMO    -5.33   A
220     H-1     -5.46   A
219     H-2     -6.16   A
218     H-3     -6.19   A
217     H-4     -6.39   A
216     H-5     -6.53   A
215     H-6     -6.76   A
214     H-7     -6.79   A
213     H-8     -6.87   A
212     H-9     -6.96   A
211     H-10    -6.99   A

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Interpretation of STS-spectra

According to our DFT-calculations (B3LYP/6-311+G*) the n and 𝜋 orbitals of the diazapyridine unit differ in the cis and trans configuration, similar to the parent azobenzene. The highest occupied orbital with coefficients located at the azopyridine unit is considerably higher in energy for the cis as compared to the trans isomer (E_cis=-6.19 eV(MO=219, n type orbital)), (E_trans=-6.53 eV(MO=216, n type orbital)).