R.R.Zaari and S.Y.Y. Wong,
Department of Chemistry, University of Alberta, Edmonton, AB, T6G 2G2, Canada
Abstract
We present vertical excitation properties calculated using Time-Dependent Density Functional Theory (TD-DFT) and Resolution of
Identity second-order coupled cluster (RI-CC2) methods for the lowest energy states of 11-Z-cis retinal and the recently
synthesized 11-Z-cis-7,8-dihrdro-retinal. Within 11-Z-cis retinal the lowest expected energy transition is from the HOMO(pi) to the
LUMO(pi*), which results in the knownisomerization. Contrry to 11-Z-cis retinal, the lowst energy transition within the
11-Z-cis-7,8-dihydro retinal posseses some charge transfer character, and it is in fact the secod lowest energy excitation from
HOMO-1(pi) to LUMO(pi
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