Computational estimation of lanthanoid-water bond lengths by semiempirical methods

Journal of Chemical Information and Modeling
Michael Seitz, Nicola Alzakhem

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%.

References

May 31, 2002·Acta Crystallographica. Section B, Structural Science·Frank H Allen
Jun 24, 2003·Inorganic Chemistry·Peter CaravanArnold M Raitsimring
Aug 19, 2005·Journal of Computational Chemistry·Ricardo O FreireAlfredo M Simas
Nov 15, 2005·Chemical Society Reviews·Jean-Claude G Bünzli, Claude Piguet
Jan 18, 2006·Accounts of Chemical Research·Jean-Claude G Bünzli
Apr 28, 2006·The Journal of Physical Chemistry. a·Ricardo O FreireAlfredo M Simas
May 27, 2006·Chemical Society Reviews·Melanie BottrillNicholas J Long
Jun 22, 2007·Organic & Biomolecular Chemistry·Thorfinnur Gunnlaugsson, Floriana Stomeo
Aug 21, 2007·Journal of the American Chemical Society·Michael SeitzKenneth N Raymond
Jun 4, 2008·Dalton Transactions : an International Journal of Inorganic Chemistry·Petr HermannIvan Lukes
Dec 17, 2008·Bioconjugate Chemistry·Jari Hovinen, Pamela M Guy
Feb 5, 2009·Accounts of Chemical Research·Craig P MontgomeryDavid Parker
Jan 1, 2006·Journal of Chemical Theory and Computation·Ricardo O FreireAlfredo M Simas
May 1, 2007·Journal of Chemical Theory and Computation·Jonathan P McNamaraIan H Hillier

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Citations

Aug 21, 2013·Journal of Molecular Modeling·Evandro Paulo Soares Martins, Gerd B Rocha
Apr 9, 2010·Nature Medicine·Catherine Shaffer
Jan 4, 2017·Chemical Reviews·Pengfei Li, Kenneth M Merz
Jul 13, 2010·Journal of Chemical Theory and Computation·Ricardo O Freire, Alfredo M Simas
Oct 29, 2013·Journal of Chemical Theory and Computation·José Diogo L DutraJames J P Stewart

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