Wide-range ir spectra of diarylethene derivatives and their simulation using the density functional theory

HIGHLIGHTS

SUMMARY

Since the accuracy of the electronic spectrum simulation by DFT has been well studied, the authors seek to show the performance of DFT for the IR spectra. The authors present experimental IR spectra of a few DAE derivatives in open-ring form and their comparison with IR spectra calculated using density functional theory (DFT) using several different functionals. Molecule has a purely stretching CR mode at 851 ­cm-1 as well as composite, but involving the CR deformation bands at 1134, 1275, 1275, 1336 and 1595 ­cm-1, while molecule has a range of . . .

 



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