Výsledky vyhledávání - "Martha M. Flores-Leonar"

Theoretical exploration of 2,2′-bipyridines as electro-active compounds in flow batteries

Autor: Carlos Amador-Bedolla, Martha M. Flores-Leonar, Humberto G. Laguna, Víctor M. Ugalde-Saldívar, Joep J. H. Pijpers, Zaahel Mata-Pinzón, Karl M. García-Ruiz, Rafael Moreno-Esparza, Mariano Sánchez-Castellanos, Sergio S. Rozenel

Publikováno v: Physical Chemistry Chemical Physics. 21:15823-15832

Compounds from the 2,2'-bipyridine molecular family were investigated for use as redox-active materials in organic flow batteries. For 156 2,2'-bipyridine derivatives reported in the academic literature, we calculated the redox potential, the pKa for

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7370f99fcdcc7d0008d685e361ade5ac
https://doi.org/10.1039/c9cp03176f

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Ruthenium tris bipyridine derivatives and their photocatalytic activity in [4 + 2] cycloadditions. An experimental and DFT study

Autor: Martha M. Flores-Leonar, Carlos Amador-Bedolla, Carlos R. Azpilcueta, Erika Martin, Luis Ortiz-Frade, Sergio S. Rozenel, Juan Pablo F. Rebolledo-Chávez

Publikováno v: Catalysis Today. 310:2-10

We report the study of a series of Ru-bipyridine (Ru-Bpy) complexes to correlate their photophysical and electrochemical properties to their performance in [4 + 2] cycloadditions, as a model reaction for electron transfer catalysis. Redox potentials,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a400cc83e15dadf8b0a67d4527126213
https://doi.org/10.1016/j.cattod.2017.05.021

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Isomerization reactions with [Ru(Bpy)3]2+ photocatalyst. A DFT study of the factors influencing the energy transfer mechanism supported by experimental data

Autor: Carlos R. Azpilcueta, Sergio S. Rozenel, Carlos Amador-Bedolla, Martha M. Flores-Leonar

Publikováno v: Journal of Photochemistry and Photobiology A: Chemistry. 414:113224

The combination of experimental data and computational calculations has become a powerful method to understand and predict reactivity of many physicochemical processes. This work focused on alkene photoisomerization reactions, where the thermodynamic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e982a8e62c8c3eef87608ce2ac39d2aa
https://doi.org/10.1016/j.jphotochem.2021.113224

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Correlating Properties in Iron(III) Complexes: A DFT Description of Structure, Redox Potential and Spin Crossover Phenomena

Autor: Víctor M. Ugalde-Saldívar, Martha M. Flores-Leonar, Carlos Amador-Bedolla, Rafael Moreno-Esparza

Publikováno v: ChemistrySelect. 2:4717-4724

Calculations of structure, redox potential and spin transition energies were performed using DFT approximations for a series of [Fe(bztpen)OR]2+/+ type FeIII/FeII systems (R=Me, Et, nPr, nBu), which have a temperature dependent spin crossover behavio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::693b5b597d73e69261a7bb429ecbb8c1
https://doi.org/10.1002/slct.201700547

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Further insights in DFT calculations of redox potential for iron complexes: The ferrocenium/ferrocene system

Autor: Víctor M. Ugalde-Saldívar, Carlos Amador-Bedolla, Rafael Moreno-Esparza, Martha M. Flores-Leonar

Publikováno v: Computational and Theoretical Chemistry. 1099:167-173

We report DFT calculations of the redox potential for the ferrocenium/ferrocene couple in acetonitrile. This system is generally used as an internal reference for non-aqueous solutions and is commonly used for redox potential determination of metal c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2e303334f0cc12b8375fa63e9267929f
https://doi.org/10.1016/j.comptc.2016.11.023

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Materials Acceleration Platforms: On the way to autonomous experimentation

Autor: Carlos Amador-Bedolla, Benjamin Sanchez-Lengeling, Hermann Tribukait, Alán Aspuru-Guzik, Andrés Aguilar-Granda, Martha M. Flores-Leonar, L.M. Mejía-Mendoza

Publikováno v: Current Opinion in Green and Sustainable Chemistry. 25:100370

Materials Acceleration Platforms are an emerging paradigm to accelerate materials discovery as an effort to develop technology solutions that can help address or mitigate climate change concerns. These platforms combine artificial intelligence, robot

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a0453475d893bd095dea70af22255bc1
https://doi.org/10.1016/j.cogsc.2020.100370

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Factors determining tautomeric equilibria in Schiff bases

Autor: Nuria Esturau-Escofet, Carlos Amador-Bedolla, Armando Marı´n-Becerra, José Manuel Méndez-Stivalet, Martha M. Flores-Leonar

Publikováno v: Journal of Molecular Structure. 1006:600-605

Schiff bases derived from o-hydroxyaldehydes present keto and enol tautomeric forms; the relative equilibrium between these two tautomers depending on the particular aldehyde the Schiff bases is derived from. Thus benzaldehyde produces a stable enol

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::accf4068b70ff0a5dc68501b8056bbfc
https://doi.org/10.1016/j.molstruc.2011.10.011

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