Computational estimation of lanthanoid-water bond lengths by semiempirical methods.
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%.
Seitz
Michael
M
Department of Chemistry and Biochemistry, Ruhr-University Bochum, Universitatsstr. 150, D-44801 Bochum, Germany. michel-seitz@web.de
Alzakhem
Nicola
N
D003198:Computer Simulation; D028581:Lanthanoid Series Elements / Q000737:chemistry*; D008956:Models, Chemical; D011336:Probability; D011789:Quantum Theory; D014867:Water / Q000737:chemistry*
D028581:Lanthanoid Series Elements; D014867:Water