The FTIR spectra of substituted tetraoxacirculenes and their assignments based on DFT calculations
2013 (English)In: Vibrational Spectroscopy, ISSN 0924-2031, E-ISSN 1873-3697, Vol. 65, 147-158 p.Article in journal (Refereed) Published
The FTIR spectrum of symmetrical derivative of the tetraoxacirculene, 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 tetraoxacirculene, 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.
Tetraoxacirculenes, DFT calculations, IR spectrum, Symmetry point group, Benzene, Naphthalene, Furan
Engineering and Technology
IdentifiersURN: urn:nbn:se:kth:diva-120310DOI: 10.1016/j.vibspec.2013.01.001ISI: 000315760100019ScopusID: 2-s2.0-84873332760OAI: oai:DiVA.org:kth-120310DiVA: diva2:614310
QC 201304042013-04-042013-04-042013-04-04Bibliographically approved