Journal article

DFT modeling of the relative affinity of nitrogen ligands for trivalent f elements: an energetic point of view

  • Petit, Laurence Laboratoire de Reconnaissance Ionique, CEA-Grenoble, France - Laboratoire dElectrochimie et de Chimie Analytique, Ecole Nationale Supérieure de Chimie de Paris, France
  • Daul, Claude A. Département de Chimie, Université de Fribourg, Switzerland
  • Adamo, Carlo Laboratoire dElectrochimie et de Chimie Analytique, Ecole Nationale Supérieure de Chimie de Paris, France -
  • Maldivi, Pascale Laboratoire de Reconnaissance Ionique, CEA-Grenoble, France
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    04.07.2007
Published in:
  • New Journal of Chemistry. - 2007, vol. 31, no. 10, p. 1738-1745
English In many theoretical studies dealing with the selective complexation of trivalent actinides with respect to trivalent lanthanides, the method of calculation is assessed by comparing computed geometries with crystal structures that are often available. Yet, the selectivity is better rationalized through thermodynamic data, as enthalpy and entropy terms. In this article, we have theoretically... Show more…
Faculty
Faculté des sciences
Department
Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/300472