NMR Magnetic Shielding in Transition Metal Compounds Containing Cadmium, Platinum, and Mercury

Autor: Andy D. Zapata-Escobar, Alejandro F. Maldonado, Jose L. Mendoza-Cortes, Gustavo A. Aucar

Publikováno v: Magnetochemistry, Vol 9, Iss 7, p 165 (2023)

In this article, we delve into the intricate behavior of electronic mechanisms underlying NMR magnetic shieldings σ in molecules containing heavy atoms, such as cadmium, platinum, and mercury. Specifically, we explore PtXn−2 (X = F, Cl, Br, I; n =

Externí odkaz: https://doaj.org/article/0de6cecc03eb4cd59d30f0ae97ea4e27

NMR Magnetic Shielding in Transition Metal Compounds Containing Cadmium, Platinum, and Mercury

Autor: Andy Danian Zapata-Escobar, Alejandro Fabian Maldonado, Jose Luis Mendoza-Cortes, Gustavo Adolfo Aucar

In this article, we delve into the intricate behavior of electronic mechanisms underlying NMR magnetic shieldings, σ, in molecules containing heavy atoms such as cadmium, platinum, and mercury. Specifically, we explore PtXn^{−2} (X = F, Cl, Br, I;

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::618cf25f8bea38393c0da4983c055ea1
https://doi.org/10.20944/preprints202305.1903.v1

The LRESC-Loc Model to Analyze Magnetic Shieldings with Localized Molecular Orbitals

Autor: Andy D. Zapata−Escobar, Alejandro F. Maldonado, Gustavo A. Aucar

Publikováno v: The journal of physical chemistry. A.

The leading electronic mechanisms of relativistic effects in the NMR magnetic shieldings of heavy-atom (HA) containing molecules are well described by the linear response with elimination of small components model (LRESC). We show here first results

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e972d0230455eeb10d3562414dae9019
https://pubmed.ncbi.nlm.nih.gov/36512732

Accurate location of hydrogen atoms in hydrogen bonds of tizoxanide from the combination of experimental and theoretical models

Autor: Norma R. Sperandeo, Gustavo A. Monti, Yamila Garro-Linck, Ana L. Reviglio, Fernando A. Martínez, Marcos D. A. Montero, Gustavo A. Aucar

Publikováno v: RSC Advances. 11:7644-7652

To obtain detailed information about the position of hydrogen atoms in hydrogen bonds, HBs, of crystalline organic molecular compounds is not an easy task. In this work we propose a combination of ssNMR experimental data with theoretical procedures t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef290dde4bd3eab53cfc55b3bdf55488
https://doi.org/10.1039/d0ra10609g

Microsolvation of Sr 2+ , Ba 2+ : Structures, energies, bonding, and nuclear magnetic shieldings

Autor: Angie Vanessa Velásquez, Albeiro Restrepo, Yuly Chamorro, Alejandro Fabián Maldonado, Gustavo A. Aucar

Publikováno v: International Journal of Quantum Chemistry, 121(18):e26753. Wiley
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An exhaustive exploration using non–relativistic and four–component relativistic formalisms of the potential energy surfaces for the microsolvation of Sr2+, Ba2+ with up to n = 6 water molecules is presented in this work. A multitude of well defi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e2738e4d030e229f2517c5a139676b5d
https://doi.org/10.1002/qua.26753