Sparkle model for AM1 calculation of neodymium(III) coordination compounds |
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| Institution: | 1. Laboratoire d’Application de la Chimie aux Ressources et Substances Naturelles et à l’Environnement, Département de Chimie, Université de Carthage, Faculté des Sciences de Bizerte, Zarzouna, Bizerte 7021, Tunisia;2. Departamento de Física, Instituto de Materiales y Nanotecnología (IMN), Universidad de La Laguna, 38206 La Laguna, Spain;3. Extreme Light Infrastructure – Nuclear Physics (ELI-NP), Horia Hulubei, National Institute of Physics and Nuclear Engineering (IFIN HH), 30, Reactorului Street, P.O. Box MG-6, 077125 Magurele, jud. Ilfov, Romania;1. Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku, Tokyo 169-8555, Japan;2. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku, Tokyo 169-8555, Japan;3. CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan;4. ESICB, Kyoto University, Kyotodaigaku-Katsura, Kyoto 615-8520, Japan;1. Department of Physics, Faculty of Science, Kasetsart University, Bangkok 10900, Thailand;2. WPI-Institute of Transformative Bio-Molecules and Department of Chemistry, Nagoya University, Nagoya 464-8602, Japan;3. Department of Physics and Center of Nanoscience and Nanotechnology, Faculty of Science, Mahidol University, Bangkok 10400, Thailand;1. Department of Applied Physics, Faculty of Engineering & Technology, M.J.P. Rohilkhand University, Bareilly, India;2. Department of Physics, Lucknow University, Lucknow, India |
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| Abstract: | The Sparkle/AM1 model, the only available semiempirical quantum chemical model for the calculation of complexes of lanthanide ions, recently defined for Eu(III), Gd(III) and Tb(III), is now extended to Nd(III). Accordingly, all 57 Nd(III) complexes of high crystallographic quality (R-factor < 0.05 Å), possessing oxygen or nitrogen as directly coordinating atoms, present in the Cambridge Structural Database 2003, were considered. A subset of 15 structures was chosen by cluster analysis to constitute the parameterization training set. All 57 complexes were considered back in the validation part, and the Sparkle/AM1 unsigned mean error, for all interatomic distances between the Nd(III) ion and the ligand atoms of the first sphere of coordination, was found to be 0.07 Å, a level of accuracy useful for luminescent complex design and comparable to present day rare earth complex ab initio/ECP calculations, while being hundreds of times faster. |
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