Zobrazeno 1 - 10
of 78
pro vyhledávání: '"Aurora, Costales"'
Autor:
Ángel Martín Pendás, Evelio Francisco, Dimas Suárez, Aurora Costales, Natalia Díaz, Julen Munárriz, Tomás Rocha-Rinza, José Manuel Guevara-Vela
Publikováno v:
Scopus
In this Perspective we review some recent advances in the concept of atoms-in-molecules from a real space perspective.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68e3f81622143388850f86e7356e36a1
https://doi.org/10.1039/d2cp05540f
https://doi.org/10.1039/d2cp05540f
Autor:
José Manuel Guevara-Vela, Miguel Gallegos, Mónica A. Valentín-Rodríguez, Aurora Costales, Tomás Rocha-Rinza, Ángel Martín Pendás
Publikováno v:
Molecules, Vol 26, Iss 14, p 4196 (2021)
Resonance-assisted hydrogen bonds (RAHB) are intramolecular contacts that are characterised by being particularly energetic. This fact is often attributed to the delocalisation of π electrons in the system. In the present article, we assess this the
Externí odkaz:
https://doaj.org/article/fafbaef6e3554c97b28566b75293e235
Publikováno v:
RUO. Repositorio Institucional de la Universidad de Oviedo
instname
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Bimolecular nucleophilic substitution (S N2) and elimination (E2) reactions are prototypical examples of competing reaction mechanisms, with fundamental implications in modern chemical synthesis. Steric hindrance (SH) is often considered to be one of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::419efccfd157eb1dd619b103c48d865a
https://doi.org/10.1021/acs.jpca.2c00415
https://doi.org/10.1021/acs.jpca.2c00415
Publikováno v:
Advances in Quantum Chemical Topology Beyond QTAIM ISBN: 9780323908917
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::80d3506e2db9f59f44f1c7a10b3dc6a2
https://doi.org/10.1016/b978-0-323-90891-7.00004-9
https://doi.org/10.1016/b978-0-323-90891-7.00004-9
Autor:
Ricardo Almada-Monter, Omar A. Álvarez-Gonzaga, James S.M. Anderson, Paul W. Ayers, José E. Barquera-Lozada, Yoshio Barrera, Giovanna Bruno, Pablo Carpio-Martínez, Julia Contreras-García, Fernando Cortés-Guzmán, Aurora Costales, Emiliano Dorantes-Hernández, Mark E. Eberhart, Alberto Fernández-Alarcón, Evelio Francisco, Marco Antonio Garcia-Revilla, Carlo Gatti, Rosa M. Gómez-Espinosa, José M. Guevara-Vela, Jesús Hernández-Trujillo, Jesús Jara-Cortés, Samantha Jenkins, Laurent Joubert, Airi Kawasaki, Steven R. Kirk, Bruno Landeros-Rivera, Chérif F. Matta, Héctor D. Morales-Rodríguez, Amanda Morgenstern, Aldo de Jesús Mortera-Carbonell, Xing Nie, Eduardo Orozco-Valdespino, Ángel Martín Pendás, David I. Ramírez-Palma, Tomás Rocha-Rinza, Juan I. Rodríguez, Shant Shahbazian, David C. Thompson, Vincent Tognetti, Ismael Vargas-Rodríguez, Timothy R. Wilson, Tianlv Xu, Yong Yang
Publikováno v:
Advances in Quantum Chemical Topology Beyond QTAIM ISBN: 9780323908917
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8a6a5fbceb6d5d85ceacaebaa187cc9c
https://doi.org/10.1016/b978-0-323-90891-7.09992-8
https://doi.org/10.1016/b978-0-323-90891-7.09992-8
Publikováno v:
Molecules, Vol 24, Iss 12, p 2204 (2019)
Tetrel bonds, the purportedly non-covalent interaction between a molecule that contains an atom of group 14 and an anion or (more generally) an atom or molecule with lone electron pairs, are under intense scrutiny. In this work, we perform an interac
Externí odkaz:
https://doaj.org/article/d15901b5effe423694ecbe2f92acb77f
Autor:
Ángel Martín Pendás, Tomás Rocha Rinza, José Manuel Guevara-Vela, José Luis Casals-Sainz, Alberto Fernández-Alarcón, Evelio Francisco, Aurora Costales
Publikováno v:
RUO. Repositorio Institucional de la Universidad de Oviedo
instname
instname
The development of chemical intuition in photochemistry faces several difficulties that result from the inadequacy of the one-particle picture, the Born-Oppenheimer approximation, and other basic ideas used to build models. It is shown herein how rea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::96c4164ae79cc0d7bd1e295cf4dc1eb7
https://doi.org/10.1002/chem.202002854
https://doi.org/10.1002/chem.202002854
Publikováno v:
RUO. Repositorio Institucional de la Universidad de Oviedo
instname
instname
Within substitution reactions, the Bimolecular Nucleophilic Substitution (SN 2) reaction mechanism is one of the most frequently found and studied ones. Among other factors, the easiness of the S N2 pathway is classically considered to be determined
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::31b3e2361823e5b8c53a7faaedd5840d
http://hdl.handle.net/10651/62530
http://hdl.handle.net/10651/62530
Autor:
Alberto, Fernández-Alarcón, José Manuel, Guevara-Vela, José Luis, Casals-Sainz, Evelio, Francisco, Aurora, Costales, Ángel, Martín Pendás, Tomás, Rocha-Rinza
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(16)
Hydrogen bonds (HBs) are crucial non-covalent interactions in chemistry. Recently, the occurrence of an HB in (H2S)2 has been reported (Arunan et al., Angew. Chem., Int. Ed., 2018, 57, 15199), challenging the textbook view of H2S dimers as mere van d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::6806af4465cedf1970babb9deb5b0a72
https://pubmed.ncbi.nlm.nih.gov/33876160
https://pubmed.ncbi.nlm.nih.gov/33876160
Publikováno v:
RUO. Repositorio Institucional de la Universidad de Oviedo
instname
instname
Steric hindrance (SH) plays a central role in the modern chemical narrative, lying at the core of chemical intuition. As it however happens with many successful chemical concepts, SH lacks an underlying physically sound root, and multiple mutually in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d852a727952ab6010a08eedc6e436f38
https://pubmed.ncbi.nlm.nih.gov/33497008
https://pubmed.ncbi.nlm.nih.gov/33497008