Tiara-like Complexes acting as Iodine Encapsulating Agents: The Role of M⋯I Interactions in [M(μ-SCH2CO2Me)2]8⊂I2 (M = Ni, Pd, Pt) Inclusion Compounds
| Autor: | Miguel-Armando Ponce-Vargas, Alvaro Muñoz-Castro |
|---|---|
| Přispěvatelé: | Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Grupo de Química Inorgánica y Materiales Moleculares, Universidad Autónoma de Chile, Universidad Autónoma de Chile, 1140359, FONDECYT, Fondo Nacional de Desarrollo Científico y Tecnológico, Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Palladium compounds
Cavity size Guest molecules Stereochemistry Binding sites chemistry.chemical_element Inclusion compounds 02 engineering and technology 010402 general chemistry Decomposition analysis Iodine 01 natural sciences Transition metal Hollow structure Nickel Radioactive wastes Molecule [CHIM]Chemical Sciences Physical and Theoretical Chemistry Platinum Transition metals Molecules 021001 nanoscience & nanotechnology 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Crystallography Energy decomposition analysis Spent nuclear fuels General Energy chemistry Carbon dioxide Host guest interactions Synthesis (chemical) Radioactive waste encapsulation Transition-metal centers 0210 nano-technology Inner cavities Palladium |
| Zdroj: | Journal of Physical Chemistry C Journal of Physical Chemistry C, 2016, 120 (41), pp.23441--23448. ⟨10.1021/acs.jpcc.6b08643⟩ Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (41), pp.23441--23448. ⟨10.1021/acs.jpcc.6b08643⟩ |
| ISSN: | 1932-7447 1932-7455 |
| DOI: | 10.1021/acs.jpcc.6b08643⟩ |
| Popis: | International audience; A proposed series of tiara-like complexes [M(μ-SCH2CO2Me)2]8 (where M = Ni, Pd, Pt) are here studied through DFT methodologies prompted by the synthesis of the palladium parent and their potential application in iodine encapsulation from spent nuclear fuel. Their hollow structure with a suitable cavity size, and the presence of several transition-metal centers capable to directly interact with an I2 molecule through noncovalent forces, make them attractive inclusion agents. Herein, an energy decomposition analysis reveals that forces responsible for keeping the guest molecule in the inner cavity are mainly electrostatic; a remarkable feature given, in principle, the neutral nature of both the host and guest species, offering us an interesting study case where the electronic cloud distortion of the binding sites and iodine atoms can be estimated and related to the intensity of the host-guest interactions. Our results shed light into the application of the nickel tiara-like host as an alternative to the reported [Pd(μ-SCH2CO2Me)2]8 system. This research can be useful for further evaluation of nickel-based iodine sequestering agents prior to engaging in explorative synthesis efforts. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|