Experimental and theoretical study of IR and Raman spectra of tetraoxacirculenes
2012 (English)In: Vibrational Spectroscopy, ISSN 0924-2031, E-ISSN 1873-3697, Vol. 61, 156-166 p.Article in journal (Refereed) Published
The FTIR and Raman spectra of symmetrical derivatives of the tetraoxacirculenes (D 4h symmetry) series have been detected and the experimental data have been interpreted by density functional theory (DFT). The equilibrium molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities of the studied tetraoxacirculenes have been calculated by the DFT/B3LYP method with the 6-31G(d) basis set using the symmetry constrains. Comparison of the calculated vibrational spectra with the experimental data provides reliable assignments of all observed bands in FTIR and Raman spectra, including the low frequency region. Correlation diagrams with symmetry account of vibrational modes in the studied molecules and their constituents (benzene, naphthalene and furan) have been used and proven very useful in the force field and frequency analysis. The results of quantum-chemical calculations are in excellent agreement with all details of the experimental spectra.
Place, publisher, year, edition, pages
2012. Vol. 61, 156-166 p.
Benzene, Correlation diagrams, Constituent molecules frequency analysis, DFT calculations, Furan, IR spectra, Naphthalene, Raman spectra, Symmetry point group, Tetraoxacirculenes
IdentifiersURN: urn:nbn:se:kth:diva-95716DOI: 10.1016/j.vibspec.2012.02.005ISI: 000304686400022ScopusID: 2-s2.0-84861096305OAI: oai:DiVA.org:kth-95716DiVA: diva2:529122
FunderSwedish e‐Science Research Center
QC 201205292012-05-292012-05-292013-04-08Bibliographically approved