Full Spectral Decomposition of Ring Currents
- 1 November 2006
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 110 (47) , 12882-12886
- https://doi.org/10.1021/jp063760q
Abstract
Within the ipsocentric method for calculation of molecular magnetic response, projection of perturbed orbitals onto the virtual orbital space allows partition of induced current density into contributions from individual virtual excitations between occupied and unoccupied orbitals, enabling detailed assignment of the origin of currents in, e.g., benzene, cyclooctatetraene, borazine, coronene, and corannulene. Whereas delocalized currents in benzene and planar cyclooctatetraene are described by transitions within the valence space, localized currents in the borazine π system involve excitations outside the valence space.Keywords
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