Rational tuning of high-energy visible light absorption for panchromatic small molecules by a two-dimensional conjugation approach

Chem Sci. 2016 Jun 1;7(6):3857-3861. doi: 10.1039/c6sc00428h. Epub 2016 Feb 29.

Abstract

We have demonstrated a rational two-dimensional (2D) conjugation approach towards achieving panchromatic absorption of small molecules. By extending the conjugation on two orthogonal axes of an electron acceptor, namely, bay-annulated indigo (BAI), the optical absorptions could be tuned independently in both high- and low-energy regions. The unconventional modulation of the high-energy absorption is rationalized by density functional theory (DFT) calculations. Such a 2D tuning strategy provides novel guidelines for the design of molecular materials with tailored optoelectronic properties.