Photoactive polyurethanes based on 2,2 ...
The PBE0 functional was used for prediction of the UV–Vis spectra of the two conformations of the model molecule due to the better accuracy in the predictions compared with CAM -B3LYP functional. The results of the quantum calculations, energy of the excitation, wavelength, oscillator strength, transition attributions and molecular orbital contribution for the first ten excitation states, are shown in the Table S5.
Get Price