Photophysical Tuning of Shortwave Infrared Flavylium Heptamethine Dyes via Substituent Placement.

Monica PengshungJingbai LiFatemah MukadumSteven A Lopez Ellen M Sletten

Published in: Organic letters (2020)

Optical imaging in the shortwave infrared region (SWIR, 1000-2000 nm) provides high-resolution images in complex systems. Here we explore substituent placement on dimethylamino flavylium polymethine dyes, a class of SWIR fluorophores. We find that the position of the substituent significantly affects the λmax and fluorescence quantum yield. Quantum-mechanical calculations suggest that steric clashes control the extent of π-conjugation. These insights provide design principles for the development of fluorophores for enhanced SWIR imaging.

Keyphrases

high resolution
molecular dynamics
mass spectrometry
energy transfer
ultrasound guided
high speed
density functional theory
monte carlo
deep learning
optical coherence tomography
convolutional neural network
tandem mass spectrometry
machine learning
aqueous solution
liquid chromatography