Raman spectre of tetraoxa[8]circulenes. p-dinapthhalendiphenylenotetrafuran and its tetraalkyl derivatives

• Published in: Journal of applied spectroscopy Vol. 79; no. 5; pp. 695 - 707
• Main Authors: Minaeva, V.A, Minaev, B.F, Baryshnikov, G.V, Romeyko, O.N, Pittelkow, M
• Format: Journal Article
• Language: English
• Published: Springer 01-11-2012
• Subjects: Benzene; Comparative analysis; Raman spectroscopy; Vibration
• ISSN: 0021-9037; 1573-8647

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 = [C.sub.2][H.sub.5]) whose molecules belong to [D.sub.2h] and [D.sub.2] point group symmetry. All bands in the measured Raman spectrum of p-dinaphthaleno-2,3,10,11-tetraundecyldiphenylenotetrafuran (p-2B2N4R, R = n-[C.sub.11][H.sub.23]) 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.