Sparkle/AM1 structure modeling of lanthanum (III) and lutetium (III) complexes

The Journal of Physical Chemistry. a
Ricardo O FreireAlfredo M Simas

Abstract

The sparkle/AM1 model for the quantum chemical prediction of coordination polyhedron crystallographic geometries from isolated lanthanide complex ion calculations, defined recently for Eu(III), Gd(III), and Tb(III) (Inorg. Chem. 2005, 44, 3299) is now extended to La(III) and Lu(III). Thus, for each of the metal ions we chose a training set of 15 complexes that possess various representative ligands of high crystallographic quality (R factor < 0.05 Angstroms) and oxygen and/or nitrogen as coordinating atoms. In the validation procedure we used a set of 60 more La(III) coordination compound structures, as well as 15 more Lu(III) coordination compound structures, all of high crystallographic quality. For both the 75 La(III) compounds and the 30 Lu(III) compounds, the Sparkle/AM1 unsigned mean error, for all interatomic distances between the metal ions and the ligand atoms of the first sphere of coordination, is 0.08 Angstroms, thus comparable to the accuracy normally achievable by present day ab initio/ECP calculations, while being hundreds of times faster.

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Citations

May 20, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·P Di BernardoM Tolazzi
Dec 4, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Sergey ShuvaevNatalia Kuzmina
May 18, 2007·The Journal of Physical Chemistry. a·Nivan B da CostaGerd B Rocha
May 1, 2007·Journal of Chemical Theory and Computation·Jonathan P McNamaraIan H Hillier
Jan 30, 2010·Journal of Chemical Information and Modeling·Michael Seitz, Nicola Alzakhem
Jul 13, 2010·Journal of Chemical Theory and Computation·Ricardo O Freire, Alfredo M Simas
Dec 2, 2010·Journal of Chemical Information and Modeling·Danilo A RodriguesRicardo O Freire
Mar 27, 2012·The Journal of Physical Chemistry. a·Júlio G SantosNivan B da Costa
Oct 29, 2013·Journal of Chemical Theory and Computation·José Diogo L DutraJames J P Stewart
Aug 12, 2014·Journal of Chemical Theory and Computation·Manoel A M FilhoRicardo O Freire
Jul 23, 2020·The Journal of Physical Chemistry. a·Gustavo S SilvaRicardo O Freire

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