Search

Your search keyword '"Weinert, Bastian"' showing total 4 results
Start Over Author "Weinert, Bastian" Topic density functional calculations
4 results on '"Weinert, Bastian"'

1. Ionic-Radius-Driven Selection of the Main-Group-Metal Cage for Intermetalloid Clusters [Ln@PbxBi14-x]q- and [Ln@PbyBi13-y]q- (x/q=7/4, 6/3; y/q=4/4, 3/3)

Author

Ababei, Rodica, Massa, Werner, Weinert, Bastian, Pollak, Patrik, Xie, Xiulan, Clérac, Rodolphe, Weigend, Florian, Dehnen, Stefanie, Fachbereich Chemie und Wiss. Zentrum für Materialwissenschaften, Philipps-Universitaet Marburg, Institut für Nanotechnologie, Karlsruher für Technologie Hermann-von-Helmholtz-Plaatz 1 (KIT), Centre de recherches Paul Pascal (CRPP), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
lead, density functional calculations, bismuth, cluster compounds, lanthanides, [CHIM.MATE]Chemical Sciences/Material chemistry
Abstract

International audience; Reactions of the binary, pseudo-homoatomic Zintl anion (Pb2Bi2)2- with Ln(C5Me4H)3 (Ln=La, Ce, Nd, Gd, Sm,Tb) in the presence of [2.2.2]crypt in ethane-1,2-diamine/toluene yielded ten [K([2.2.2]crypt)]+ salts of lanthanide-dopedsemimetal clusters with 13 or 14 surface atoms. Single-crystal X-ray diffraction and energy-dispersive X-ray spectroscopyindicated the presence of the anions [Ln@Pb6Bi8]3-, [Ln@Pb3Bi10]3-, [Ln@Pb7Bi7]4-, or [Ln@Pb4Bi9]4- in single ordouble salts; the latter showed various ratios of the components in the solid state. The anions are the first ternary intermetalloid clusters comprising only elements of the sixth period of the periodic table, namely, Pb, Bi and lanthanides.This study, which was complemented by ESI mass spectrometry and 139La NMR spectroscopy in solution, rationalizesa continuous development of the ratio of 13:14-atom cages with the ionic radius of the embedded Ln3+ ion, whichseems to select the most suitable cage type. Quantum chemical investigations helped to analyze this situation inmore detail and to explain the observed subtle influence of the atomic radii. Magnetic measurements confirmed that theembedded Ln3+ ions

Published
2014

2. Ionic-Radius-Driven Selection of the Main-Group-Metal Cage for Intermetalloid Clusters [Ln@PbxBi14-x]q- and [Ln@PbyBi13-y]q- (x/q=7/4, 6/3; y/q=4/4, 3/3).

Author

Ababei, Rodica, Massa, Werner, Weinert, Bastian, Pollak, Patrik, Xie, Xiulan, Clérac , Rodolphe, Weigend, Florian, and Dehnen, Stefanie

Subjects
DIAMINES, TOLUENE, X-ray diffraction, ENERGY dispersive X-ray spectroscopy, NUCLEAR magnetic resonance spectroscopy, CYCLOTRON resonance
Abstract

Reactions of the binary, pseudo-homoatomic Zintl anion (Pb2Bi2)2- with Ln(C5Me4H)3 (Ln=La, Ce, Nd, Gd, Sm, Tb) in the presence of [2.2.2]crypt in ethane-1,2-diamine/toluene yielded ten [K([2.2.2]crypt)]+ salts of lanthanide-doped semimetal clusters with 13 or 14 surface atoms. Single-crystal X-ray diffraction and energy-dispersive X-ray spectroscopy indicated the presence of the anions [Ln@Pb6Bi8]3-, [Ln@Pb3Bi10]3-, [Ln@Pb7Bi7]4-, or [Ln@Pb4Bi9]4- in single or double salts; the latter showed various ratios of the components in the solid state. The anions are the first ternary intermetalloid clusters comprising only elements of the sixth period of the periodic table, namely, Pb, Bi and lanthanides. This study, which was complemented by ESI mass spectrometry and 139La NMR spectroscopy in solution, rationalizes a continuous development of the ratio of 13:14-atom cages with the ionic radius of the embedded Ln3+ ion, which seems to select the most suitable cage type. Quantum chemical investigations helped to analyze this situation in more detail and to explain the observed subtle influence of the atomic radii. Magnetic measurements confirmed that the embedded Ln3+ ions keep their expected paramagnetic or diamagnetic nature. [ABSTRACT FROM AUTHOR]

Published
2015
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results