Abstract
TD-DFT and ZINDO/s calculations of C3v and C3 symmetry buckybowls are reported. Magnetic circular dichroism (MCD) spectroscopy has been used to validate the theoretical descriptions of the electronic structures and the optical spectroscopy, with Michl’s perimeter model used as a conceptual framework to analyze the results. The MCD spectroscopy has been found to be broadly similar to that reported previously for triphenylene. Two weak Gaussian-shaped Faraday B0 terms at lower energy can be readily assigned to forbidden L1 and L2 transitions; while an intense derivative-shaped Faraday A1 term at higher energy is assigned to the allowed B transition.
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