@article{nokey,

title = {Design Bioinspirado de Corantes},

author = {Paula Homem de Mello and Ana Clara Gonzalez de Souza and Diêgo Ulysses Melo and Gabriel S Mol and Jhonathan Rosa de Souza and Leonardo M Carneiro and Maíra G Nobrega and Mateus Zanotto and Raissa Lohanna GQ Corrêa and Hueder PM de Oliveira and Fernando H Bartoloni and Yuri A Aoto and Mauricio D. Coutinho Neto and Ednilsom Orestes},

url = {https://www.scielo.br/j/qn/a/RCr5ZtRt4bVGwZhp5nxGSjP},

doi = {https://doi.org/10.21577/0100-4042.20250047},

year  = {2024},

date = {2024-09-06},

urldate = {2024-09-06},

journal = {Química Nova},

volume = {48},

issue = {3},

pages = {e-20250047},

publisher = {Sociedade Brasileira de Química},

abstract = {The history of the discovery, use, and development of dyes is closely linked to the history of humanity itself. Among the first records of human civilization are cave paintings made from, e.g., fruits, plants, minerals, and insects. Over the centuries, using different techniques, colors have been given to all types of materials and products, from clothing to food. The chemicals responsible for colors are dyes - a vast collection of molecules of the most varied compositions, but which have in common the absorption of light within the visible window of the electromagnetic spectrum. This article aims not only to review the properties of some classes of natural dyes, their origins, and their applications but also to describe the various computational chemistry methods involved in designing new bio-inspired molecules.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Diving into the optoelectronic properties of Cu (II) and Zn (II) curcumin complexes: a DFT and wavefunction benchmark},

author = {Raissa Lohanna GQ Corrêa and Matheus Morato Ferreira de Moraes and Kléber Thiago de Oliveira and Yuri A. Aoto and Mauricio D. Coutinho Neto and Paula Homem de Mello},

url = {https://link.springer.com/article/10.1007/s00894-023-05560-1},

doi = {10.1007/s00894-023-05560-1},

year  = {2023},

date = {2023-04-29},

urldate = {2023-04-29},

journal = {Journal of Molecular Modelling},

volume = {29},

number = {166},

abstract = {Context

Curcumin is a popular food additive around the world whose medicinal properties have been known since ancient times. The literature has recently highlighted several biological properties, but besides the health-related usages, its natural yellowish color may also be helpful for light-harvesting applications. This research aims to close a knowledge gap regarding the photophysical description of curcumin and its metallic complexes.

Methods

We conducted benchmark experiments comparing NEVPT calculations with several DFT functionals (B3LYP, M06-L, M06-2X, CAM-B3LYP, and ωB97X-D) for describing the UV spectra of curcumin and its metallo-derivative, curcumin-copper(II). Once we determined the most suitable functional, we performed tests with different basis sets and conditions, such as solvation and redox state, to identify their impact on excited state properties. These results are also reported for the curcumin-zinc(II) derivative. We found that the accuracy of DFT functionals depends strongly on the nature of curcumin’s excitations. Intra-ligand transitions dominate the absorption spectra of the complexes. Curcumin absorption is marginally affected by solvation and chelation, but when combined with redox processes, they may result in significant modifications. This is because copper cation changes its coordination geometry in response to redox conditions, changing the spectrum. We found that, compared to a NEVPT reference, B3LYP is the best functional for a general description of the compounds, despite not being appropriate for charge transfer transitions. M06-L was the best for LMCT transitions. However, compared with NEVPT2 and PNO-LCCSD(T)-F12 results, no functional achieved acceptable accuracy for MLCT transitions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}