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The sparkle model has been introduced to allow the a priori quantum chemical calculation of properties, mainly geometries, of lanthanide complexes. In this work, we compute Sparkle/PM3 optimized geometries for the isostructural series of complexes Ln[TREN-1,2-HOIQO(H2O)2] and Ln[(H2O)9]3+, with Ln = La-Lu (except Pm). The results reveal the expected contraction for each series of complexes. We ...
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Jul 28, 2016 · We would like to show you a description here but the site won’t allow us.
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- Josh Strauss, theguardian.com
In this article, we present Sparkle Model parameters to be used with RM1, presently one of the most accurate and widely used semiempirical molecular orbital models based exclusively on monoatomic parameters, for systems containing H, C, N, O, P, S, F, Cl, Br, and I. Accordingly, we used the geometries of 169
The Sparkle/PM3 model is extended to neodymium(III), promethium(III), and samarium(III) complexes. The unsigned mean error, for all Sparkle/PM3 interatomic distances between the trivalent lanthanide ion and the ligand atoms of the first sphere of coordination, is 0.074 Å for Nd(III); 0.057 Å for Pm(III); and 0.075 Å for Sm(III). These figures are similar to the Sparkle/AM1 ones of 0.076 Å ...
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