info:eu-repo/semantics/bookPart
ELECTRONIC STRUCTURE OF CAROTENOIDS IN NATURAL AND ARTIFICIAL PHOTOSYNTHESIS
Autor
MANUEL ALBERTO FLORES HIDALGO
FRANCISCO TORRES RIVAS
JESUS FRANCISCO MONZON BENSOJO
MIGUEL ANGEL ESCOBEDO BRETADO
MARIO DANIEL GLOSSMAN MITNIK
DIANA BARRAZA JIMENEZ
Resumen
This chapter is about a theoretical study applied to six carotenoids present in vegetables
containing carotenes and xanthophylls. Electronic properties are analyzed such as
energy in frontier orbitals and the first molecular orbitals to work in the UV‐Vis absorption
spectroscopy. Electronic structure methodologies were used within the frame of
the density functional theory (DFT) using the theoretical methods B3LYP/6‐31G(d)//
B3LYP/6‐31G+(d,p) for ground states and B3LYP/6‐31G(d)//CAM‐B3LYP/6‐31G+(d,p) for
excited states. Results for the main absorption peak are in agreement with experimental
results with a difference between zeaxanthin and violaxanthin results of 0.1 eV, approximately.
The UV‐Vis absorption spectra obtained for carotenoids are in good agreement
with the experimental results. The possible use in energy generation systems is discussed
for these systems. Diade chlorophyllide a‐zeaxanthin was formed, and calculation results
predicted energy transfer for these photosynthetic systems.
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