Applications of Density Functional Theory (DFT) to Investigate the Structural, Spectroscopic and Magnetic Properties of Lanthanide(III) Complexes
| Autor: | Teresa Rodríguez-Blas, Carlos Platas-Iglesias, Martín Regueiro-Figueroa, Andrés de Blas, Adrián Roca-Sabio, David Esteban-Gómez |
|---|---|
| Rok vydání: | 2011 |
| Předmět: |
Physics
Lanthanide Computational chemistry Sparkle/PM3 models Hohenberg-Kohn theorem General Engineering Relativistic effects Lanthanide complexes Nuclear magnetic resonance Rare earths Density functional theory RECPs General Earth and Planetary Sciences Physical chemistry Ab initio calculations Magnetic anisotropy General Environmental Science |
| Zdroj: | RUC. Repositorio da Universidade da Coruña instname |
| ISSN: | 1877-9441 |
| Popis: | [Abstract] 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. Ministerio de Educación y Ciencia; CTQ2009-10721 Xunta de Galicia; IN845B-2010/063 |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|