A5025686124- Photochemistry and Electron Transfer Studies
- DNA and Nucleic Acid Chemistry
- Spectroscopy and Quantum Chemical Studies
- Fluorine in Organic Chemistry
- Lanthanide and Transition Metal Complexes
- Magnetism in coordination complexes
- Photodynamic Therapy Research Studies
- Radical Photochemical Reactions
- Advanced Chemical Physics Studies
- Nonlinear Optical Materials Studies
- bioluminescence and chemiluminescence research
- Analytical Chemistry and Chromatography
- Organic Light-Emitting Diodes Research
- Nonlinear Optical Materials Research
- Adenosine and Purinergic Signaling
- Molecular spectroscopy and chirality
- Inorganic Fluorides and Related Compounds
- Gold and Silver Nanoparticles Synthesis and Applications
- Muon and positron interactions and applications
- Crystal structures of chemical compounds
- Molecular Sensors and Ion Detection
- Luminescence and Fluorescent Materials
- Various Chemistry Research Topics
- Radioactive element chemistry and processing
- Metal complexes synthesis and properties
Universidade de São Paulo
2015-2024
Instituto Butantan
2022-2023
Luminescent trivalent lanthanide (Ln3+) complexes are compounds of technological interest due to their unique photophysical properties, particularly anionic tetrakis complexes, given higher stability and emission quantum yields. However, structural studies on the cation–anion interaction in these relation such luminescence still lacking. Herein, interactions two luminescent tetrakis(2-thenoyltrifluoroacetonato)europate(III) with alkylimidazolium cations, specifically...
The population and depopulation mechanisms leading to the lowest-lying triplet states of 2-Se-Thymine were studied at MS-CASPT2/cc-pVDZ level theory.
<sup>tz</sup>A surrounded by water molecules. Snapshot of a sequential QM/MM simulation.
The photophysical relaxation pathways of tzA, tzG, and tzI luminescent nucleobases were investigated with the MS-CASPT2 quantum-chemical method double-ζ basis sets (cc-pVDZ) in gas condensed phases (1,4-dioxane water) sequential Monte Carlo/CASPT2 free energy gradient (FEG) methods. Solvation shell structures, ground excited states, examined pairwise radial distribution function (G(r)) solute-solvent hydrogen-bond networks. Site-specific hydrogen bonding analysis evidenced relevant changes...
The photochemical reaction path approach, the MS-CASPT2 quantum-chemical method, and double-ζ basis sets (cc-pVDZ) were used to study 9 H-8-azaguanine 8 relaxation pathways. Several potential energy hypersurfaces characterized by means of equilibrium geometries, surface crossings (conical intersections singlet-triplet intersystem crossings), minimum paths, linear interpolation in internal coordinates. main event begins with direct population 1(ππ* La) state, which evolves toward a conical...
Time-Dependent Density-Functional Theory (TDDFT) and Extended Multi-State Complete Active Space Second-Order Perturbation (XMS-CASPT2) methods, together with augmented correlation-consistent polarizable valence double-ζ (aug-cc-pVDZ) basis sets, were applied to simulate the vibronic resonance Raman (RR) spectra of a push-pull model system, 4-nitroaniline (pNA) its anion ([pNA]-), within Independent Mode Displaced Harmonic Oscillator (IMDHO) model. Both methods predict adequately well...
The photophysical relaxation mechanisms of 1-cyclohexyluracil, in vacuum and water, were investigated by employing the Multi-State CASPT2 (MS-CASPT2, Complete Active-Space Second-Order Perturbation Theory) quantum chemical method Dunning’s cc-pVDZ basis sets. In both environments, our results suggest that primary event is population S11(ππ*) bright state. Afterwards, two likely deactivation pathways can take place, which sustained linear interpolation internal coordinates defined via...
A CASE STUDY.The choice of the active space is a crucial step for successful multiconfigurational quantum chemical calculation.In this work, hints are provided on how to choose right space, illustrating each with real calculations.The examples can be reproduced by following input files included in Supporting Information and employing free software available internet.
Abstract The tz C and U emissive properties were investigated with the MS‐CASPT2 method CASSCF/CASPT2 protocol, inclusion of solvent effects aid PCM Sequential QM/MM, Free Energy Gradient methods. Theoretical vertical emission energies Stokes shifts, using ASEC‐FEG method, are in a good agreement experimental data, within expected accuracy CASPT2 method. Their can be understood analogy to photophysical behaviour canonical uracil cytosine pyrimidine nucleobases, for which twisting 5 6 bond is...
The resonant Raman (RR) and SERS spectra of the thiadiazole-based dye dibromobenzo[c]-1,2,5-thiadiazole (DBTD) were studied through multiconfigurational XMS-CASPT2/CASSCF experimental methods in solution. results indicate that S1 excited state DBTD is described by π → π* with internal CT from benzene ring to thiadizole. In resonance conditions at 364 nm, RR spectrum shows intensifications modes describe extensive geometrical changes both thiadiazole region, indicating an character S1....
Understanding the role of metal ions in living organisms and their interactions with biological compounds is fundamental for our health developing technological devices bioinorganic applications. In this work, structural aspects photophysical mechanisms involved luminescence Zn(II)–guanine complex water were studied by using computational quantum chemical methods, providing molecular-level explanations reported experimental findings. Structural investigated def2-SVP basis sets, Density...