Change search
ReferencesLink to record
Permanent link

Direct link
Experimental and theoretical study of IR and Raman spectra of tetraoxa[8]circulenes
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
Show others and affiliations
2012 (English)In: Vibrational Spectroscopy, ISSN 0924-2031, E-ISSN 1873-3697, Vol. 61, 156-166 p.Article in journal (Refereed) Published
Abstract [en]

The FTIR and Raman spectra of symmetrical derivatives of the tetraoxa[8]circulenes (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 tetraoxa[8]circulenes 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.
Keyword [en]
Benzene, Correlation diagrams, Constituent molecules frequency analysis, DFT calculations, Furan, IR spectra, Naphthalene, Raman spectra, Symmetry point group, Tetraoxa[8]circulenes
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-95716DOI: 10.1016/j.vibspec.2012.02.005ISI: 000304686400022ScopusID: 2-s2.0-84861096305OAI: diva2:529122
Swedish e‐Science Research Center

QC 20120529

Available from: 2012-05-29 Created: 2012-05-29 Last updated: 2013-04-08Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Minaev, Boris F.Ågren, Hans
By organisation
Theoretical Chemistry and Biology
In the same journal
Vibrational Spectroscopy
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 36 hits
ReferencesLink to record
Permanent link

Direct link