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

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 dropC st retching vibration modes were analysed. The molecules studied belonged to t he D-3 point-group of symmetry and are topologically chiral: possess neithe r asymmetric carbon atom nor axis of chirality. Analysis of the VCD spectra of the model molecules shows that based solely on the C dropC stretching v ibrations, the chirality of the molecules can be detected and that larger t he trefoil molecule the weaker is its VCD spectrum. On the other hand inten sity of some of the IR acid Raman bands increase with the size of the molec ules. (C) 2001 Elsevier Science B.V. All rights reserved.