Výsledky vyhledávání - "Thiago Messias Cardozo"

Akademický článek

DABCO-promoted photocatalytic C–H functionalization of aldehydes

Autor: Bruno Maia da Silva Santos, Mariana dos Santos Dupim, Cauê Paula de Souza, Thiago Messias Cardozo, Fernanda Gadini Finelli

Publikováno v: Beilstein Journal of Organic Chemistry, Vol 17, Iss 1, Pp 2959-2967 (2021)

Herein we present a direct application of DABCO, an inexpensive and broadly accessible organic base, as a hydrogen atom transfer (HAT) abstractor in a photocatalytic strategy for aldehyde C–H activation. The acyl radicals generated in this step wer

Externí odkaz: https://doaj.org/article/2c24f1a610a24ee8a95f9a291f8ebc1e

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Dinuclear copper(ii) complexes containing oxamate and blocking ligands: crystal structure, magnetic properties, and DFT calculations

Autor: Daniel C. A. Valente, Carlos B. Pinheiro, Thiago Messias Cardozo, Humberto O. Stumpf, Marcos A. Ribeiro, Gilmar P. de Souza, Walace D. do Pim, Cynthia L. M. Pereira, Tatiana R. G. Simões, Karina C. Metz, Emerson F. Pedroso, Bruno A. C. Horta

Publikováno v: New Journal of Chemistry. 44:2597-2608

Three dinuclear copper(II) complexes containing oxamate-based ligands with the chemical formula [Cu(opba)Cu(dap)(H2O)]·H2O (1), [Cu(opba)Cu(dap-OH)(H2O)]·1.5H2O (2), and [Cu(opba)Cu(en)(H2O)]·4H2O (3) in which opba = o-phenylenebis(oxamato), dap =

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8bc76c03046f7320021046f769d1ab02
https://doi.org/10.1039/c9nj05584c

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Nonradiative relaxation mechanisms of the elusive silole molecule

Autor: Daniel C. A. Valente, Itamar Borges, Thiago Messias Cardozo

Publikováno v: Physical chemistry chemical physics : PCCP. 23(46)

Silole derivatives have been extensively employed for developing organic optoelectronics, but few studies focused on the photophysical properties of the silole molecule. In this work, we investigate these properties by computing the absorption spectr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5831eeec3f29187a557340b07bb422ac
https://pubmed.ncbi.nlm.nih.gov/34811562

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Taming the Antiferromagnetic Beast: Computational Design of Ultrashort Mn-Mn Bonds Stabilized by N-Heterocyclic Carbenes

Autor: Marcos A. S. Francisco, Pierre M. Esteves, Bernd Engels, Ricardo R. Oliveira, Thiago Messias Cardozo, Felipe Fantuzzi

Publikováno v: Chemistry (Weinheim an Der Bergstrasse, Germany)

The development of complexes featuring low‐valent, multiply bonded metal centers is an exciting field with several potential applications. In this work, we describe the design principles and extensive computational investigation of new organometall

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6553ab1047a86810549b6870f3eb499f
https://pubmed.ncbi.nlm.nih.gov/34114702

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Impact of low-cost methods in the description of excimer and exciplex formation: pyrene–pyrene and pyrene–naphthalene case studies

Autor: Thiago Messias Cardozo, Mariana T. do Casal

Publikováno v: Theoretical Chemistry Accounts. 139

The formation of excimers and exciplexes is relevant to a number of photochemical and photophysical processes such as fluorescence quenching and exciton trapping. Theoretical evaluation of the properties and dynamics of such systems often relies on a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e4418272c773f50fd60b2dd401e49414
https://doi.org/10.1007/s00214-020-02658-0

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Experimental and theoretical studies of a greener catalytic system for saturated hydrocarbon chlorination composed by trichloroisocyanuric acid and a copper(II) compound

Autor: Thiago Messias Cardozo, Carlos Roberto Ribeiro Matos, Bruno A. C. Horta, Wagner da Silva Terra, Eduardo S. Neves, Isis L. Melo, Roberto Weider de Assis Franco, Leonardo M. Lube, Adolfo Horn, Christiane Fernandes, Daniel C. A. Valente, Jackson A. L. C. Resende

Publikováno v: Applied Catalysis A: General. 562:150-158

We are describing herein a new environmentally friendly catalytic system able to convert cyclohexane to chlorocyclohexane with 100% selectivity. The method was also applied to the chlorination of n-hexane and adamantane. The catalytic system employs

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::054496cb2191782de182089914a6dcbf
https://doi.org/10.1016/j.apcata.2018.06.003

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Dynamics of benzene excimer formation from the parallel-displaced dimer

Autor: Thiago Cardozo, Andre Pessoa Galliez, Thiago Messias Cardozo, Itamar Borges, Felix Plasser, Adelia Aquino, Mario Barbatti, Hans Lischka

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019
Physical Chemistry Chemical Physics, 2019
HAL

International audience; Excimers play a key role in a variety of excited-state processes, such as exciton trapping, fluorescence quenching, and singlet-fission. The dynamics of benzene excimer formation in the first 2 ps after S1excitation from the p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::1a7761300ac79fd32b1cd7e93ee4e02c
https://hal-amu.archives-ouvertes.fr/hal-01965447/document

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A general new method for calculating the molecular nonpolar surface for analysis of LC-MS data

Autor: Rabin Dhakal, Bhumika Jayee, Daniel C. A. Valente, Thiago Messias Cardozo, Hans Lischka, Reed Nieman, Adelia J. A. Aquino, Yehia Mechref, Amna Aqdas, Hanna Moussa, Wenjing Peng

Publikováno v: Int J Mass Spectrom

The accurate determination of the nonpolar surface area of glycans is vital when utilizing liquid chromatograph/mass spectrometry (LC-MS) for structural characterization. A new approach for defining and computing nonpolar surface areas based on conti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec84e86308f145f2ac3d3a5e6a10c384
https://doi.org/10.1016/j.ijms.2020.116495

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Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers

Autor: Hans Lischka, Adelia J. A. Aquino, Thiago Messias Cardozo, Mariana T. do Casal, Mario Barbatti, Thomas A. Niehaus, Daniel C. A. Valente

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, 154 (4), pp.044306. ⟨10.1063/5.0033272⟩
Journal of Chemical Physics, 2021, 154 (4), pp.044306. ⟨10.1063/5.0033272⟩

International audience; Extended quantum chemical calculations were performed for the tetracene dimer to provide benchmark results, analyze the excimer survival process, and explore the possibility of using long-range-corrected (LC) time-dependent (T

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee70a22642bc23e7e3f038bfdfb6d5ea
https://doi.org/10.1063/5.0033272

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Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations

Autor: Guilherme C. Q. da Silva, Charlles R.A. Abreu, Thiago Messias Cardozo, Bruno A. C. Horta, Giovanni W. Amarante

Publikováno v: Physical chemistry chemical physics : PCCP. 20(34)

The kinetics of trichloroacetic acid (TCA) decarboxylation strongly depends on the solvent in which it occurs, proceeding faster in polar aprotic solvents compared to protic solvents. In particular, the reaction is known to be fast in DMSO even at ro

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df3e0c677d974092aa8af80486194313
https://pubmed.ncbi.nlm.nih.gov/30109317

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