Naslov
Vibrational spectroscopy of macrocyclic oligo(phenyldiacetylenes) - I. A theoretical and experimental study of octadehydrodibenzo[12]annulene and dodecadehydrotribenzo[18]annulene

Autori
Biliškov, Nikola ; Zimmermann, Boris ; Baranović, Goran

Izvornik
Journal of molecular structure (0022-2860) 661/662 (2003); 65-80

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
vibrational; oligo(phenyldicetylene)

Sažetak
The infrared and Raman spectra of butyl and decyl symmetrically substituted octadehydrodibenzo[12]annulene and dodecadehydrotribenzo[18]annulene have been recorded in solid phase and solution. A vibrational assignment in internal coordinates is given based on the DFT calculations at the B3LYP/6-31G* level of theory for the methyl derivatives of the named annulene systems. An analysis of the stretching and bending vibrations of the diacetylene bridges revealed that they are all found in the same regions be the annulene ring strained or not. Some spectral characteristics could only be explained as deviations from the ideal symmetry of annulene rings imposed by substituents.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA