Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Rodrigo Báez-Grez"'
Autor:
Juan J. Torres-Vega, Diego R. Alcoba, Ofelia B. Oña, Alejandro Vásquez-Espinal, Rodrigo Báez-Grez, Luis Lain, Alicia Torre, Víctor García, William Tiznado
Publikováno v:
Chemistry, Vol 3, Iss 4, Pp 1101-1112 (2021)
The minimum energy structures of the Si3C5 and Si4C8 clusters are planar and contain planar tetracoordinate carbons (ptCs). These species have been classified, qualitatively, as global (π) and local (σ) aromatics according to the adaptive natural d
Externí odkaz:
https://doaj.org/article/37508183ecc3474b94a3ab1d5953fcae
Publikováno v:
ACS Omega. 8:2880-2886
Autor:
Ricardo Pino Rios, Rodrigo Báez-Grez
Publikováno v:
ACS Omega. 7:21939-21945
Aromaticity is a useful tool to rationalize the structure, stability, and reactivity in several compounds. Although aromaticity is not directly an observable, it is well accepted that electronic delocalization around the molecular ring is a key stabi
Autor:
James S.M. Anderson, Rodrigo Báez-Grez, Robert Balawender, Prasanta Bandyopadhyay, Yoshio Barrera, Carlos Cárdenas, Jyotirmoy Deb, Frank De Proft, Nidhi Deswal, Harkishan Dua, Jorge Garza, Paul Geerlings, Igor Barden Grillo, Wojciech Grochala, Aabid Hamid, Diego Inostroza, Savaş Kaya, Eugene S. Kryachko, Aleksey E. Kuznetsov, Bruno Landeros-Rivera, Juan Pablo Mojica-Sánchez, Samuel L.C. Moors, Roman F. Nalewajski, Sourav Pal, Debolina Paul, Ricardo Pino-Rios, Gerd Bruno Rocha, Ram Kinkar Roy, Jesús Sánchez-Márquez, Utpal Sarkar, Md. Motin Seikh, Thijs Stuyver, Paweł Szarek, William Tiznado, Gabriel Aires Urquiza-Carvalho, Ruben Van Lommel, Rubicelia Vargas, Margarita Viniegra, Alexander A. Voityuk, László von Szentpály, Sergei F. Vyboishchikov, Osvaldo Yañez
Publikováno v:
Chemical Reactivity ISBN: 9780323902595
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5418f9ce00984519f241640ebccc6ccd
https://doi.org/10.1016/b978-0-32-390259-5.00005-6
https://doi.org/10.1016/b978-0-32-390259-5.00005-6
Autor:
Ricardo Pino-Rios, Osvaldo Yañez, Diego Inostroza, Rodrigo Báez-Grez, Carlos Cárdenas, William Tiznado
Publikováno v:
Chemical Reactivity ISBN: 9780323902595
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::05d2cf55173a352c5bf2e33f5a4e31ae
https://doi.org/10.1016/b978-0-32-390259-5.00023-8
https://doi.org/10.1016/b978-0-32-390259-5.00023-8
Autor:
William Tiznado, Diego Inostroza, Julia Contreras-García, Walter A. Rabanal-León, Osvaldo Yañez, Rodrigo Báez-Grez, Ricardo Pino-Rios, Carlos Cárdenas
Publikováno v:
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2021, 61 (8), pp.3955-3963. ⟨10.1021/acs.jcim.1c00605⟩
Journal of Chemical Information and Modeling, American Chemical Society, 2021, 61 (8), pp.3955-3963. ⟨10.1021/acs.jcim.1c00605⟩
Here, we introduce a hybrid method, named Kick-Fukui, to explore the potential energy surface (PES) of clusters and molecules using the Coulombic integral between the Fukui functions in the first screening of the best individuals. In the process, sma
Autor:
Alejandro Vásquez-Espinal, Osvaldo Yañez, Victor García, Juan J. Torres-Vega, Diego Inostroza, Rodrigo Báez-Grez, Ricardo Pino-Rios, William Tiznado
Publikováno v:
New Journal of Chemistry. 45:8345-8351
Here, we analyze the possibility of predicting local and global current densities in a series of bicyclic hydrocarbons with 4n and 4n + 2 π-electrons from the nucleus-independent chemical shifts (NICS) computations. Our results show that although it
Autor:
Rodrigo Báez-Grez, Ricardo Pino-Rios
Publikováno v:
New Journal of Chemistry. 44:18069-18073
The recently synthesized 9-borataphenanthrene anion (1) shows a reactivity in its central ring that resembles both a cycloalkene and an aromatic ring. Computational studies using the magnetic approach support these results. However, due to the limita
Autor:
Diego Inostroza, Alejandro Vásquez-Espinal, William Tiznado, Victor García, Rodrigo Báez-Grez, Kelling J. Donald
Publikováno v:
Physical Chemistry Chemical Physics. 22:1826-1832
The aromaticity and dynamics of a set of recently proposed neutral 5- and 6-membered heterocycles that are closed by dative (donor-acceptor) or multi-center σ bonds, and have resonance forms with a Hückel number of π-electrons, are examined. The d
Autor:
Alejandro Vásquez-Espinal, Gabriel Merino, Jorge Barroso, Rodrigo Báez-Grez, William Tiznado, Jorge Garza, Sudip Pan, Osvaldo Yañez
Publikováno v:
ChemPhysChem. 21:145-148
Through delicate tuning of the electronic structure, we report herein a rational design of seventeen new putative global minimum energy structures containing a planar tetra- or pentacoordinate carbon atom embedded in an aromatic hydrocarbon. These st