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Applications of Density Functional Theory (DFT) to Investigate the Structural, Spectroscopic and Magnetic Properties of Lanthanide(III) Complexes

[ Vol. 1 , Issue. 1 ]


Carlos Platas-Iglesias, Adrian Roca-Sabio, Martin Regueiro-Figueroa, David Esteban-Gomez, Andres de Blas and Teresa Rodriguez-Blas   Pages 91 - 116 ( 26 )


Density functional theory (DFT) has become a general tool to investigate the structure and properties of complicated inorganic molecules, such as lanthanide(III) coordination compounds, due to the high accuracy that can be achieved at relatively low computational cost. Herein, we present an overview of different successful applications of DFT to investigate the structure, dynamics, vibrational spectra, NMR chemical shifts, hyperfine interactions, excited states, and magnetic properties of lanthanide(III) complexes. We devote particular attention to our own work on the conformational analysis of LnIII-polyaminocarboxylate complexes. Besides, a short discussion on the different approaches used to investigate lanthanide(III) complexes, i. e. all-electron relativistic calculations and the use of relativistic effective core potentials (RECPs), is also presented. The issue of whether the 4f electrons of the lanthanides are involved in chemical bonding or not is also shortly discussed.


Density Functional Theory, Computational Chemistry, Lanthanide complexes, ab initio calculations, Relativistic effects, Rare-Earths, RECPs, magnetic anisotropy, Sparkle/PM3 models, Hohenberg-Kohn theorem


Departamento de Quimica Fundamental Universidade da Coruna Campus da Zapateira-Rua da Fraga 10, 15008 A Coruna, Spain.

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