We calculated the
Förster resonance energy-transfer (FRET)
efficiency of a theoretical host–guest composite formed by
all-trans β-cryptoxanthin (BCRY), all-trans zeaxanthin (ZEA), and a zeolite-LTL (Linde Type L)
nanochannel with the help of computational chemistry tools. Climate
change demands urgently the development of novel renewable energies,
and in such a context, artificial photosynthesis arises as a promising
technology capable of contributing to satisfying humankind’s
energy needs. All artificial photosynthetic devices need antennas
to harvest and transfer energy to a reaction center efficiently. Antenna
materials integrated by highly fluorescent synthetic pigments embedded
onto the nanochannels of a zeolite-LTL have already been shown experimentally
to be very efficient supramolecular assemblies. However, research
work computing the efficiency of an antenna made of nonfluorescent
natural pigments and a zeolite-LTL nanochannel has not been undertaken
yet, at least to our knowledge. Fortunately, natural dyes possess
outstanding features to study them dynamically; they are environmentally
friendly, inexpensive, ubiquitous, and abundant. Density functional
theory (DFT) methods were chiefly employed along with the CAM-B3LYP
functional and the 3-21G*/6-311+G(d,p) basis sets. The ONIOM method
enabled geometry and energy calculations of dyes inside the zeolite-LTL
(ZL) nanochannel. The Förster resonance energy-transfer (FRET)
efficiency and the Förster radius of the composite were 40.9%
and 24.9 Å, respectively. Theoretical findings suggested that
this composite might contribute to diminishing costs and improving
the environmental friendliness of an antenna system.