Výsledky vyhledávání - "Marco Franco-Pérez"

Synthesis, characterization, and quantum chemistry local chemical reactivity description of new phosphorylated derivatives of piperazine

Autor: Stephany González-González, Marco Franco-Pérez, Christiaan Jardínez, Jorge Jairo Cariño-Moreno, María Guadalupe Ramírez-Sotelo, Angel Zamudio-Medina

We report a fast, safe, and efficient procedure for the synthesis of phosphorylated derivatives of piperazines through a multicomponent reaction (MCR) strategy. Our key reagents were the piperazines 1-(2-methoxyphenyl) piperazine and 3-(4- (2-methoxy

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ba0e78054904efb2b71c3d5837e7c7c

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Temperature-Dependent Approach to Electronic Charge Transfer

Autor: Paul W. Ayers, José L. Gázquez, Alberto Vela, Marco Franco-Pérez

Publikováno v: The Journal of Physical Chemistry A. 124:5465-5473

A charge transfer model is developed within the framework of the grand canonical ensemble through the analysis of the behavior of the fractional charge as a function of the chemical potential of the bath when the temperature and the external chemical

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52ee293539eaf4fe1914b1f3cf2fcf0e
https://doi.org/10.1021/acs.jpca.0c02496

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Synthesis of new aromatic phosphoramidates under a three-component reaction

Autor: Mónica I. García-Aranda, Marco Franco-Pérez, Israel Bonilla-Landa, José Luis Castrejón-Flores, Angel Zamudio-Medina

A fast, safe and accessible multicomponent reaction procedure is reported for the synthesis of symmetric and nonsymmetric benzyl-bisphosphoramidate derivatives. Our key reagents were 1,3-phenylenedimethanamine 3 conjointly with the five different pho

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The electronic temperature and the effective chemical potential parameters of an atom in a molecule. A Fermi-Dirac semi-local variational approach

Autor: Marco Franco-Pérez

Publikováno v: Physical chemistry chemical physics : PCCP. 24(2)

We developed a numerical procedure to compute the electronic temperature and the effective (local) chemical potential undergone by electrons belonging to a particular molecular species. Our strategy relies on consider atomic basins as open quantum (s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fdfb266e9cce66c299bd29b8241bcd57
https://pubmed.ncbi.nlm.nih.gov/34908052

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Electronegativities of Pauling and Mulliken in Density Functional Theory

Autor: Marco Franco-Pérez, José L. Gázquez

Publikováno v: The Journal of Physical Chemistry A. 123:10065-10071

Electronegativity is a fundamental concept in chemistry that allows one to infer important aspects about the interactions between chemical species. In the present work we make use of the framework provided by the density functional theory of chemical

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c1f38fc21bb2ba24ea8cc5413fce3c20
https://doi.org/10.1021/acs.jpca.9b07468

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Obtaining symmetric and asymmetric bisphosphoramidates and bisphosphoramidothioates by a single step multicomponent reaction

Autor: Marco Franco-Pérez, José L. Castrejón-Flores, Angel Zamudio-Medina, Susana Romero-Garcia, Angel E. Bañuelos-Hernández, Nury Pérez-Hernández, Heriberto Prado-Garcia

We present a new single-step multicomponent reaction strategy for the synthesis of symmetric and (novel) asymmetric bisphosphoramidate and bisphosphoramidothioate derivatives. Reactions proceed under routine experimental conditions, do not require th

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