On theoretical VCD, IR, and Raman spectra of (+)-hexahelicene in the ν(C–H) region

Abstract

The VCD, IR, and Raman spectra were calculated for the (+)-hexahelicene molecule at the B3PW91/6-31G** level. The geometry was also optimized at the B3PW91/6-311G** level. The assignment and the spectral pattern in the region of the stretching ν(C–H) vibrations is discussed for the three kinds of spectra. The (+)-hexahelicene chirality, connected with the helical twist, can be detected through the stretching ν(C–H) vibrations, however, some VCD bands can compensate the other. The bands of the largest VCD rotational strengths, IR intensity, and Raman activity in the spectra are also mentioned.