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The FTIR spectra of substituted tetraoxa[8]circulenes and their assignments based on DFT calculations
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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2013 (English)In: Vibrational Spectroscopy, ISSN 0924-2031, E-ISSN 1873-3697, Vol. 65, 147-158 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2013. Vol. 65, 147-158 p.
Keyword [en]
Tetraoxa[8]circulenes, DFT calculations, IR spectrum, Symmetry point group, Benzene, Naphthalene, Furan
National Category
Engineering and Technology
URN: urn:nbn:se:kth:diva-120310DOI: 10.1016/j.vibspec.2013.01.001ISI: 000315760100019ScopusID: 2-s2.0-84873332760OAI: diva2:614310

QC 20130404

Available from: 2013-04-04 Created: 2013-04-04 Last updated: 2013-04-04Bibliographically approved

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Minaev, Boris F.
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