What is it about?

When we fill porous materials with dye molecules of the right size, we obtain useful compounds for solar energy technology. These compounds can transfer solar energy efficiently because pores and channels fit to the dyes "like a glove". In this way, molecules are forced to stay in line, and energy can easily pass from a molecule to the next one in the line. Detailed infos on the dye arrays could help further improve these materials. Unfortunately, the precise positioning of the molecules is very hard to determine. We solve this problem for a class of particularly efficient dyes filling the channels of a zeolite. Key to success is diversity: the combination of multiple techniques involving both experiments and calculations.

Featured Image

Why is it important?

The useful properties of these materials arise from the arrangement of dye molecules inside the porous host, which depends on the interactions among molecules and with the porous host. Thanks to this work, now we understand a little better these complex materials. Indeed, our dyes are linear, symmetric and fit exactly to the zeolite channels. Yet they adopt an asymmetric positioning to maximize the interactions with the zeolite cations, which stabilize the compound.


This study suggests some possible ideas to improve these materials by modifying either the porous container (the "host") or the dye molecule (the "guest"). From my viewpoint, this is also a good example of how computational modeling can help to explain experimental results in apparent contrast with each other and to better understand a useful and intriguing material.

Gloria Tabacchi
university of insubria

Read the Original

This page is a summary of: Structure and Host–Guest Interactions of Perylene–Diimide Dyes in Zeolite L Nanochannels, The Journal of Physical Chemistry C, February 2018, American Chemical Society (ACS),
DOI: 10.1021/acs.jpcc.7b10607.
You can read the full text:




The following have contributed to this page