THE CIRCULAR-DICHROISM SPECTRUM OF C-76 - A QUANTUM-CHEMICAL STUDY

We report quantum chemical calculations of the circular dichroism spectrum of C76. From the onset of the electronic spectrum, around 900 nm, to 430 nm, the simulations agree well with the experiment. In particular, they reproduce the lack of rotatory power at wavelengths longer than 620 nm, the large band system between 620 and 480 nm, and the subsequent band with opposite rotatory power. This allows one to establish the correspondence between an enantiomer and its circular dichroism spectrum.