期刊
VIBRATIONAL SPECTROSCOPY
卷 65, 期 -, 页码 147-158出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.vibspec.2013.01.001
关键词
Tetraoxa[8]circulenes; DFT calculations; IR spectrum; Symmetry point group; Benzene; Naphthalene; Furan
The FTIR spectrum of symmetrical derivative of the tetraoxa[8]circulene, named para-dinaphthyleno-2,3,10,11-tetraundecyldiphenylenotetrafuran (p-2B2N4R, R = n-C11H23) has been recorded and interpreted using density functional theory (DFT) calculations for the model compounds p-2B2N4R (R = H, C2H5). The unsubstituted tetraoxa[8]circulene, namely para-dinaphthylenodiphenylenotetrafuran (p2B2N) and para-dinaphthyleno-2,3,10,11-tetraethyldiphenylenotetrafuran (p-2B2N4R, R = C2H5) belong to the D-2h and D-2 symmetry point groups, respectively. The equilibrium molecular geometry, harmonic vibrational frequencies and infrared intensities have been calculated utilizing the DFT/B3LYP method with the 6-31G(d) basis set using the symmetry constraints. Comparison of the calculated vibrational spectra with the experimental data provides a reliable assignment of the observed bands in the FTIR spectra. The results of quantum-chemical calculations provide a complete interpretation of vibrational modes based on a good agreement with all details of the experimental spectra. (c) 2013 Elsevier B.V. All rights reserved.
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