Molecules, Vol. 27, Pages 2138: Organic Electronics from Nature: Computational Investigation of the Electronic and Optical Properties of the Isomers of Bixin and Norbixin Present in the Achiote Seeds

Molecules, Vol. 27, Pages 2138: Organic Electronics from Nature: Computational Investigation of the Electronic and Optical Properties of the Isomers of Bixin and Norbixin Present in the Achiote Seeds
Molecules doi: 10.3390/molecules27072138
Authors:
Igo Tôrres Lima
Josiel da Silva Crispim
Olimpio Pereira de Sá Neto
Rafael Timóteo de Sousa Júnior
Luiz Antônio Ribeiro Júnior
Demétrio Antonio da Silva Filho

Organic compounds have been employed in developing new green energy solutions with good cost-efficiency compromise, such as photovoltaics. The light-harvesting process in these applications is a crucial feature that still needs improvements. Here, we studied natural dyes to propose an alternative for enhancing the light-harvesting capability of photovoltaics. We performed density functional theory calculations to investigate the electronic and optical properties of the four natural dyes found in achiote seeds (Bixa orellana L.). Different DFT functionals, and basis sets, were used to calculate the electronic and optical properties of the bixin, norbixin, and their trans-isomers (molecules present in Bixa orellana L.). We observed that the planarity of the molecules and their similar extension for the conjugation pathways provide substantially delocalized wavefunctions of the frontier orbitals and similar values for their energies. Our findings also revealed a strong absorption peak in the blue region and an absorption band over the visible spectrum. T...

Source: Molecules - March 25, 2022 Category: Chemistry Authors: Igo T ôrres Lima Josiel da Silva Crispim Olimpio Pereira de S á Neto Rafael Tim óteo de Sousa Júnior Luiz Ant ônio Ribeiro Júnior Dem étrio Antonio da Silva Filho Tags: Article Source Type: research