NMR Magnetic Shielding in Transition Metal Compounds Containing Cadmium, Platinum, and Mercury
نویسندگان
چکیده
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, explore PtXn−2 (X = F, Cl, Br, I; n 4, 6) XCl2Te2Y2H6 Cd, Hg; Y N, P) molecular systems. It is known that leading responsible for relativistic effects on are well characterized by linear response with elimination small components model (LRESC). study, present results obtained from innovative LRESC-Loc model, which offers same outcomes LRESC but employs localized orbitals (LMOs) instead canonical MOs. These LMOs provide a chemist’s representation atomic core, lone pairs, bonds. The whole set can be expressed terms both non-ligand-dependent ligand-dependent contributions. We elucidate origins trends behaviors exhibited these diverse aforementioned PtX4−2 molecules, predominant mechanism well-established one-body spin–orbit (σSO(1)) mechanism, while paramagnetic mass–velocity (σMv) Darwin (σDw) contributing also demand consideration. However, PtX6−2 σ(Mv/Dw) contribution surpasses SO(1) thus influencing overall As complexes Cd Hg, contributions exhibit similar magnitudes when nitrogen substituted phosphorus. only discrepancy arises σSO(1) contribution, changes sign between two due to bond metal tellurium atoms.
منابع مشابه
Organically-templated Kagomé compounds containing two transition metal ions.
Kagomé compounds containing two transition metal ions, Co(II) and Ni(II), in different proportions have been synthesized, and their magnetic properties have been found to exhibit interesting differences.
متن کاملComputational Study of Y NMR Shielding in Intermetallic Yttrium Compounds
Density functional theory (DFT) calculations of the magnetic shielding for solid state nuclear magnetic resonance (NMR) provide an important contribution for the understanding of experimentally observed signals. In this work, we present calculations of the Y NMR shielding in intermetallic compounds (YMg, YT, YTX, YT2X, YT2X2, Y2TB6, and Y2TSi3 where T represents various transition metals and X ...
متن کاملMagnetic Properties of Cubic Laves Phase Transition-metal Compounds
Electronic structures of d-electrons in the cubic Laves phase transition-metal compounds are calculated in the tight-binding approximation. By making use of the calculated density-of-states curves, various magnetic properties of these compounds are calculated and compared with experiment. The magnetic properties of the intermetallic compounds with the C15-type Laves phase structure have so far ...
متن کاملInteractions between selenium compounds and those of mercury or cadmium.
Two types of mechanisms are considered in this discussion of the interactions between compounds of selenium and those of cadmium or mercury: one based on a direct chemical reaction between compounds of these elements and the other based on metabolic changes induced by selenium administration and modifying the dose-effect relationship indirectly, without a reaction between selenium and the metal...
متن کاملHeavy metal boryl chemistry: complexes of cadmium, mercury and lead.
Synthetic routes to the first boryl complexes of cadmium and mercury are reported via transmetallation from boryllithium; the syntheses of related group 14 systems highlight the additional factors associated with extension to more redox-active post-transition elements.
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Magnetochemistry
سال: 2023
ISSN: ['2312-7481']
DOI: https://doi.org/10.3390/magnetochemistry9070165