Title of article :
Magnetic circular dichroism spectroscopy and electronic structures of C3 symmetry buckybowls
Author/Authors :
Mack، نويسنده , , John and Morita، نويسنده , , Yuki and Higashibayashi، نويسنده , , Shuhei and Sakurai، نويسنده , , Hidehiro and Kobayashi، نويسنده , , Nagao، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2013
Pages :
7
From page :
188
To page :
194
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 B 0 terms at lower energy can be readily assigned to forbidden L1 and L2 transitions; while an intense derivative-shaped Faraday A 1 term at higher energy is assigned to the allowed B transition.
Journal title :
Chemical Physics Letters
Serial Year :
2013
Journal title :
Chemical Physics Letters
Record number :
1934239
Link To Document :
بازگشت