Density functional dependence of molecular geometries in lanthanide(III) complexes relevant to bioanalytical and biomedical applications

Article ID	Journal	Published Year	Pages	File Type
5394483	Computational and Theoretical Chemistry	2012	12 Pages	PDF

Abstract

âº The performance of different density functionals to predict the geometries of LnIII complexes has been evaluated. âº Meta-GGA functionals and hybrid meta-GGA functional TPSSh perform better than hybrid GGA and GGA functionals. âº The use of large-core RECPs provides somewhat longer LnIII-donor distances than the SCRECP approach. âº Including solvent effects is important to obtain a more accurate description of the structures of LnIII complexes in solution.

Keywords

f-Elements Solvent effects MRI contrast agents Lanthanides Density functional calculations Effective core potentials

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Density functional dependence of molecular geometries in lanthanide(III) complexes relevant to bioanalytical and biomedical applications

Authors

Adrián Roca-Sabio, MartÃn Regueiro-Figueroa, David Esteban-Gómez, Andrés de Blas, Teresa RodrÃguez-Blas, Carlos Platas-Iglesias,