Fig. 1: Computational design and DFT analysis of Cy and QuCy dyes.
From: Low molecular weight 4,4’-quinocyanines for in vivo NIR-II fluorescence imaging
A HOMO-LUMO structures of Cy dyes (Cy5, Cy7L, and Cy7C) and their quinolinium-substituted derivatives (QuCy5 (JAM320, JAM335), QuCy7L (JAM319, JAP334), and QuCy7C (JAM318, JAP331, JAM317), showing the increased electron delocalization that extends into the ring structures in QuCy dyes. B Calculated HOMO-LUMO energy gaps for Cy and QuCy dyes, illustrating the reduction in band gaps upon quinolinium substitution. C Summary of computationally derived band gaps, showing significant decreases in QuCy dyes compared to their Cy counterparts.
