Examining the Performance of DFT Methods in Uranium chemistry : does Core Size Matter for a Pseudopotential ?

Autor: Colin J. Marsden, Nathalie Iché-Tarrat

Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2008, 112 (33), pp.7632-7642. ⟨10.1021/jp801124u⟩

International audience; We have investigated the performance of DFT in U(VI) chemistry. A large, representative selection of functionals has been tested, in combination with two ECPs developed in Stuttgart that have different-sized cores (60 and 78 e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3dce952d2788326aacfd6e46b6229546
https://hal.archives-ouvertes.fr/hal-00952031

Linear Uranium Complexes X2UL5 with L=Cyanide, Isocyanate: DFT Evidence for Similarities between Uranyl (X=O) and Uranocene (X=Cp) Derivatives

Autor: Colin J. Marsden, Nathalie Iché-Tarrat, Laurent Maron, Noémi Barros

Publikováno v: Chemistry-A European Journal
Chemistry-A European Journal, 2008, 14 (7), pp.2093-2099. ⟨10.1002/chem.200701511⟩
Chemistry-A European Journal, Wiley-VCH Verlag, 2008, 14 (7), pp.2093-2099. ⟨10.1002/chem.200701511⟩

A DFT study of the isostructural compounds [UO 2 L 5 ] n with n=3-5 and linear [Cp 2 UL 5 ] m- with m=1-3 has been carried out for two different anionic ligands. Structurally stable structures are obtained for all systems. The coordination competitio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::809bbac0e1dabaa0092c98499e8cea66
https://hal.science/hal-00951616

Watson–Crick Base-Pairing Properties of Nucleic Acid Analogues with Stereocontrolled α and β Torsion Angles (α,β-D-CNAs)

Autor: Frédéric Rodriguez, Nathalie Iché-Tarrat, Christelle Dupouy, Marie-Pierre Durrieu, Alain Vigroux, Jean-Marc Escudier

Publikováno v: Angewandte Chemie International Edition
Angewandte Chemie International Edition, Wiley-VCH Verlag, 2006, 45 (22), pp.3623-3627. ⟨10.1002/anie.200504475⟩

International audience; Constrained nucleic acids (α,β‐D‐CNAs) have an ethylene bridge that locks the α and β backbone torsion angles of DNA in the canonical (gauche(−),trans) conformation, as in B‐form DNA (see picture), or in the noncan

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::07a8381a89233c734e49ebc07cd8dda2
https://hal.archives-ouvertes.fr/hal-01754887

Theoretical Studies of the Hydroxide-Catalyzed P−O Cleavage Reactions of Neutral Phosphate Triesters and Diesters in Aqueous Solution: Examination of the Changes Induced by H/Me Substitution

Autor: Nathalie Iché-Tarrat, Alain Vigroux, Daniel Rinaldi, Jean-Claude Barthelat

Publikováno v: Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, 2005, 109 (47), pp.22570-22580. ⟨10.1021/jp0550558⟩

International audience; DFT calculations and dielectric continuum methods have been employed to map out the lowest activation free-energy profiles for the alkaline hydrolysis of representative phosphate triesters and diesters, including trimethyl pho

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c0771a65b73750da76b01b44252e415f
https://hal.archives-ouvertes.fr/hal-01754877

Examining the Performance of DFT Methods in Uranium Chemistry: Does Core Size Matter for a Pseudopotential?

Autor: Nathalie Iché-Tarrat, Colin J. Marsden

Publikováno v: Journal of Physical Chemistry A; Jul2008, Vol. 112 Issue 33, p7632-7642, 11p