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 azo-pyridine. 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)), (E_trans=-6.53 eV(MO=216)).