On theoretical VCD, IR and Raman spectra of model chiral right-hand trefoil knots

Abstract

The theoretical VCD, IR and Raman spectra for two model carbyne right-hand trefoil knots of two sizes C 30 and C 60 were calculated and the CC stretching vibration modes were analysed. The molecules studied belonged to the D 3 point-group of symmetry and are topologically chiral: possess neither asymmetric carbon atom nor axis of chirality. Analysis of the VCD spectra of the model molecules shows that based solely on the CC stretching vibrations, the chirality of the molecules can be detected and that larger the trefoil molecule the weaker is its VCD spectrum. On the other hand intensity of some of the IR and Raman bands increase with the size of the molecules.