Lucas Gian Fachini
@ufpr.br
Scopus Publications
- Quantitative Analysis of Metal-Centered π-Holes in {TM(cyclen)}2+ Complexes
Lucas Gian Fachini, Heloísa de Souza Camilo, Matteo Briganti, Eduardo Lemos de Sá, Giovana Gioppo Nunes
Inorganic Chemistry, 2026 - Expanding the Coordination Chemistry of Decavanadate through π-Hole Interactions with Transition-Metal Cyclen Complexes: Electronic Features and Dye Adsorption
Heloísa de Souza Camilo, Lucas Gian Fachini, Lorena Moreira Braga, Gabriel Barros Baptistella, Juliana Morais Missina, et al.
Inorganic Chemistry, 2026 - Mechanistic Insights and Catalytic Efficiency of a 2,2′-Bipyridine–Coordinated Peroxidovanadium Complex as a Haloperoxidase Biomimetic
Lucas G. Fachini, Enzo V. S. Elisandro, Gabriel B. Baptistella, Rúbia C. R. Bottini, Matteo Briganti, et al.
Chempluschem, 2025
The peroxidovanadium(V) complex [VVO(O2)(HO2)(bpy)]·3H2O·0.5bpy (1), where bpy = 2,2′‐bypiridine, featuring η2‐coordinated peroxide and hydroperoxide ligands, is reported as an efficient functional model of vanadium haloperoxidases (VHPOs). Structural and spectroscopic analyses indicate similarities between 1 and VHPO active sites, including peroxide ligand protonation. Mechanistic studies employing ab initio computational methods are based on the presence of [VVO(O2)(HO2)(bpy)] and its aqueous equilibrium species [VVO(O2)(HO2)(H2O)], in solutions of 1 (pH = 5.8). For each compound, two reaction pathways are explored for the oxidation of iodide and bromide: 1) direct HOX, where X = Br or I, formation through nucleophilic attack on the protonated η2‐peroxide, affording ΔG‡ = 20.0–26.5 kcal mol−1 and 2) V–OX intermediate formation after the nucleophilic attack on the η2‐peroxide resulting in ΔG‡ = 15.6–17.6 kcal mol−1. Catalyst regeneration via end‐on H2O2 coordination is exergonic (ΔG = −15.2 and −21.6 kcal mol−1), indicating sustainable turnover. Complex 1 catalyzes the oxidative bromination of phenol red with a rate constant of 990 ± 90 mol−2 L2 min−1 and achieves high‐yield halogenation of 8‐hydroxyquinoline (73 and 86% for 5,7‐dibromoquinolin‐8‐ol and 5,7‐diiodoquinolin‐8‐ol) in mild conditions (30 °C, pH 5.8). The results highlight 1 as an efficient catalyst, with potential applications in the pharmaceutical and agrochemical industries. - Balance between Crystal Field and Phonon Optimization in Defining the Magnetic Properties of Lanthanide Dichalcogenoimidodiphosphinate Complexes
José Severiano Carneiro Neto, Gemma K. Gransbury, Lucas G. Fachini, Francielli S. Santana, Diego Seckler, et al.
Inorganic Chemistry, 2025 - Developing a Superkeggin-Type Polyoxovanadate to Assemble Homogeneous Films Based on Poly(vinyl chloride): A Combined Experimental and Theoretical Study
Bianca R. Brito, Lucas G. Fachini, Kahoana Postal, Rúbia Camila R. Bottini, Eduardo L. de Sá, et al.
Journal of the Brazilian Chemical Society, 2025
The mixed-valence polyoxovanadate (MV-POV) (NBu4)5[I@VIV10VV8O42] (V18), where NBu4+ = tetra-n-butylammonium, was synthesized, forming dark green films with good adherence to glass and poly(vinyl chloride), PVC, directly from the supernatant of the reaction. V18 solid was characterized by elemental analysis, spectroscopic techniques, thermal analysis and scanning electron microscopy (SEM). V18 showed an irreversible phase transition from microcrystalline to amorphous at 66 °C. Flexible, translucid, green films, named PVC+V18, were prepared from a solution of PVC and V18 (1 wt.%, cyclohexanone) through solvent-casting and spin coating methods. Spectroscopic analysis indicated that V18 retained its polynuclear structure within PVC. The glass transition temperature (Tg) of PVC decreased from 82.6 to 30.3 °C after V18 incorporation, revealing a plasticizing effect. Energy dispersive spectroscopy (EDS) mapping and atomic force microscopy (AFM) analysis showed homogeneous films with low roughness (mean roughness (Ra) = 0.288 nm). The direct and indirect optical energy gaps of PVC reduce from 5.20 to 4.73 eV and from 4.38 to 3.45 eV, respectively. Molecular docking simulations revealed a strong interaction, of 112.6 kcal mol–1, between the polymeric chain and V18, primarily mediated by C–H···O hydrogen bonds. Thermal studies of PVC+V18 films showed an irreversible color change from green to black (30 h at 100 °C; 20 min at 170 °C). - Exploring the interaction of decavanadate with methylene blue, toluidine blue and rhodamine B
Juliana M. Missina, Heloísa de S. Camilo, Rúbia C. R. Bottini, Isabela P. S. Silva, Lucas G. Fachini, et al.
New Journal of Chemistry, 2024
Alkyl pyridinium decavanadate salt interacts with cationic organic dyes in aqueous media. A crystal structure of methylene blue with decavanadate is reported for the first time. - A new approach to study semi-coordination using two 2-methyl-5-nitroimidazole copper(ii) complexes of biological interest as a model system
Lucas G. Fachini, Gabriel B. Baptistella, Kahoana Postal, Francielli S. Santana, Emanuel M. de Souza, et al.
Rsc Advances, 2023
Two copper(ii) complexes with 2-methyl-5-nitroimidazole ligand were prepared and characterized by spectroscopic and diffractometric techniques. The weak semicoordination was studied by DFT and IGM. Antibacterial assays were also conducted. - An unsymmetrical mixed-valence oxidovanadium(IV/V) binuclear complex: Synthesis, characterization, DFT studies, and bromoperoxidase activity
Rubia C.R. Bottini, Lucas G. Fachini, Gabriel B. Baptistella, Danilo Stinghen, Francielli S. Santana, et al.
Inorganica Chimica Acta, 2022 - An oxalate-bridged oxidovanadium(IV) binuclear complex that improves the in vitro cell uptake of a fluorescent glucose analog
Gabriel B. Baptistella, Graciele C.M. Manica, Susan W. de Souza, Francielli S. Santana, Lucas G. Fachini, et al.
Polyhedron, 2021
