Related Experiment Video
Updated: Jun 16, 2026

Preparation, Purification, and Characterization of Lanthanide Complexes for Use as Contrast Agents for Magnetic Resonance Imaging
Published on: July 21, 2011
Computational estimation of lanthanoid-water bond lengths by semiempirical methods
Michael Seitz1, Nicola Alzakhem
1Department of Chemistry and Biochemistry, Ruhr-University Bochum, Universitatsstr. 150, D-44801 Bochum, Germany. michel-seitz@web.de
Abstract:
Over 650 lanthanoid complexes with Ln-OH(2) motifs have been modeled by the three semiempirical methods (AM1, PM3, or PM6)/SPARKLE. The geometrical deviations from the corresponding crystal structures can be described by normal distributions. Statistical inference analysis shows that AM1/SPARKLE is surprisingly accurate for the estimation of the average bond lengths Ln-OH(2) for the technologically important central lanthanoids (Ln = Eu-Tb) in complexes with pyridine-like ligands with a worst-case error of only 4.9%.
More Related Videos
13:56Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
Complexometric Titration: Ligands
Bond Energies and Bond Lengths
The Equilibrium Binding Constant and Binding Strength
Valence Bond Theory
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...