Figure 4.

Static dipole difference magnitudes (Δd) of pristine and substituted Cy5 dyes calculated using Equation (2). The given substituent groups are placed on R₁ and R₁’ sites in Figure 1. Ground state optimizations and excited state single point calculations were performed using the M06-2X functional. The dyes are grouped according to substituent classification and ordered according to increasing Δd. The lines added to the data are to highlight trends and are not meant to infer a quantitative behavior.