TY - JOUR
T1 - Magnetic circular dichroism spectroscopy and electronic structures of C3 symmetry buckybowls
AU - MacK, John
AU - Morita, Yuki
AU - Higashibayashi, Shuhei
AU - Sakurai, Hidehiro
AU - Kobayashi, Nagao
N1 - Copyright:
Copyright 2013 Elsevier B.V., All rights reserved.
PY - 2013/1/29
Y1 - 2013/1/29
N2 - 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.
AB - 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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U2 - 10.1016/j.cplett.2012.11.042
DO - 10.1016/j.cplett.2012.11.042
M3 - Article
AN - SCOPUS:84872343937
SN - 0009-2614
VL - 556
SP - 188
EP - 194
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -