The equilibrium molecular geometry, harmonic vibrational frequencies, and Raman band intensities were calculated by the density functional theory B3LYP method with the 6-31G(d) basis set for tetraoxa[8]circulenes p-dinaphthalenodiphenylenotetrafuran (p-2B2N) and p-dinaphthaleno-2,3,10,11-tetraethyldiphenylenotetrafuran (p-2B2N4R, R = C2H5) whose molecules belong to D2h and D2 point group symmetry. All bands in the measured Raman spectrum of p-dinaphthaleno-2,3,10,11-tetraundecyldiphenylenotetrafuran (p-2B2N4R, R = n-C11H23) were assigned based on quantum-chemical calculations of the frequencies and normal vibration modes of the molecule. A comparison of the calculated vibrational spectra with those from the experiment made it possible to assign reliably all observed bands in the Raman spectrum. Results of quantum-chemical calculations were in good agreement with the experimental data.
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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 79, No. 4, pp. 709–720, September–October, 2012.
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Minaeva, V.A., Minaev, B.F., Baryshnikov, G.V. et al. Raman spectra of tetraoxa[8]circulenes. p-dinaphthalenodiphenylenotetrafuran and its tetraalkyl derivatives (DFT study and experiment). J Appl Spectrosc 79, 695–707 (2012). https://doi.org/10.1007/s10812-012-9659-2
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DOI: https://doi.org/10.1007/s10812-012-9659-2