Journal
JOURNAL OF APPLIED SPECTROSCOPY
Volume 79, Issue 5, Pages 695-707Publisher
SPRINGER
DOI: 10.1007/s10812-012-9659-2
Keywords
tetraoxa[8]circulene; DFT/B3LYP/6-31G(d) calculations; density functional theory; Raman spectrum; point group symmetry; benzene; naphthalene; furan
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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 D-2h and D-2 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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