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The FTIR spectra of...
The FTIR spectra of substituted tetraoxa[8]circulenes and their assignments based on DFT calculations
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Minaeva, Valentina A. (author)
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- Minaev, Boris F. (author)
- KTH,Teoretisk kemi och biologi
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Baryshnikov, Gleb V. (author)
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Romeyko, Olga M. (author)
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Pittelkow, Michael (author)
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(creator_code:org_t)
- Elsevier BV, 2013
- 2013
- English.
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In: Vibrational Spectroscopy. - : Elsevier BV. - 0924-2031 .- 1873-3697. ; 65, s. 147-158
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Keyword
- Tetraoxa[8]circulenes
- DFT calculations
- IR spectrum
- Symmetry point group
- Benzene
- Naphthalene
- Furan
Publication and Content Type
- ref (subject category)
- art (subject category)
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