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Experimental (top) and TD-DFT-calculated (bottom) S K-edge XAS pre-edge features associated with 1–3. Representative transition difference densities for quinoline compound peaks (denoted 2a and 2b) are shown at an isovalue of 0.0015a03, with regions of increased electron density (acceptors) shown in purple. The calculated spectrum was shifted by 40.2 eV to align theory with experiment.
