Figure 3.

Comparison of the full (A) and C_s-model compound (B) versions for which calculations are carried out in this study. Both structures were minimized using B3LYP/6-31G(d) methods, and the polyene system is marked using light gray atoms. (C) The Mulliken atomic charges are compared to those in this study, where the full-chromophore charges are indicated by circles and the charges on the model compound structure by squares. Note that atoms C17 and O18 form the carbonyl group of the furanic (lactone) ring.