کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1340795 | 979755 | 2005 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Sparkle/AM1 modeling of holmium (III) complexes Sparkle/AM1 modeling of holmium (III) complexes](/preview/png/1340795.png)
The sparkle/AM1 model, recently defined for Eu(III), Gd(III) and Tb(III), is now extended to Ho(III). A set of 15 complexes with various representative ligands was chosen by cluster analysis from the set formed by the 27 Ho(III) complexes structures of high crystallographic quality (R factor < 0.05 Å) available in the Cambridge Structural Database and which possess oxygen or nitrogen as coordinating atoms. In the validation procedure, we included the remaining 12 Ho(III) complexes. For these 27 complexes, the Sparkle/AM1 unsigned mean error for all interatomic distances between the Ho(III) ion and the ligand atoms of the first sphere of coordination is 0.05 Å. Sparkle/AM1 constitutes the only semiempirical model for the quantum chemical calculation of Ho(III) coordination compounds available, with geometry prediction accuracies comparable to present day rare earth complex ab initio/ECP calculations, while being hundreds of times faster.
The sparkle/AM1 model, recently defined for Eu(III), Gd(III) and Tb(III), is now extended to Ho(III). Sparkle/AM1 constitutes the only semiempirical model for the quantum chemical calculation of Ho(III) coordination compounds available, and with geometry prediction accuracies comparable to present day lanthanide complex ab-initio/ECP calculations, while being hundreds of times faster.Figure optionsDownload as PowerPoint slide
Journal: Polyhedron - Volume 24, Issue 18, 8 December 2005, Pages 3046–3051