研究目的
To characterize the vibrational IR and Raman spectra of the highly-symmetrical octathia[8]circulene and explain the deviations from DFT predictions based on molecular D8h symmetry restriction.
研究成果
The tetramer simulation of crystal packing reproduces many fine-structure details in the octathia[8]circulene red species and affords assignment of vibrational IR and Raman spectra. The small shifts of IR and Raman bands, their splitting and intensity redistribution upon weak intermolecular interactions in crystal packing are explained.
研究不足
The calculated crystal-field splitting in vibrational spectra is generally underestimated. Some vibrational features like symmetry assignments of few normal modes, Davydov splitting phenomenon in Raman spectra and analysis of symmetry-forbidden vibrational excitations remain unexplained.
