Octahedral and Tetrahedral Coinage Metal Clusters:  Is Three-Dimensional d-Orbital Aromaticity Viable?

2006 ◽  
Vol 45 (1) ◽  
pp. 214-219 ◽  
Author(s):  
Clémence Corminboeuf ◽  
Chaitanya S. Wannere ◽  
Debjani Roy ◽  
R. Bruce King ◽  
Paul v. R. Schleyer
ChemInform ◽  
2006 ◽  
Vol 37 (13) ◽  
Author(s):  
Clemence Corminboeuf ◽  
Chaitanya S. Wannere ◽  
Debjani Roy ◽  
R. Bruce King ◽  
Paul von Rague Schleyer

Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...


2005 ◽  
Vol 1 (5) ◽  
pp. 972-985 ◽  
Author(s):  
Giovanni Barcaro ◽  
Alessandro Fortunelli
Keyword(s):  

2018 ◽  
Vol 20 (5) ◽  
pp. 3845-3846
Author(s):  
Ouissam El Bakouri ◽  
Miquel Solà ◽  
Jordi Poater

Correction for ‘Planar vs. three-dimensional X62−, X2Y42−, and X3Y32− (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the turn-upside-down approach by Ouissam El Bakouri et al., Phys. Chem. Chem. Phys., 2016, 18, 21102–21110.


2021 ◽  
pp. 214315
Author(s):  
Miao-Miao Zhang ◽  
Xi-Yan Dong ◽  
Ya-Jie Wang ◽  
Shuang-Quan Zang ◽  
Thomas C.W. Mak

2007 ◽  
Vol 62 (1) ◽  
pp. 15-22 ◽  
Author(s):  
Sabine Strobel ◽  
Thomas Schleid

Single crystals of the ternary copper(I) lanthanide(III) sulfides with the composition CuMS2 (M = Dy - Lu) are formed within seven days at 750 °C by oxidation of elemental copper and lanthanide metal with sulfur (molar ratio: 1 : 1 : 2, evacuated silica tubes) in equimolar quantities of CsCl, CsBr or CsI as fluxing agents. The CuYS2-type crystal structures (orthorhombic, Pnma, Z = 4; e. g. CuDyS2: a = 1342.51(9), b = 397.96(3), c = 627.43(5) pm and CuLuS2: a = 1315.06(9), b = 391.04(3), c = 624.18(5) pm) exhibit chains of cis edge-linked [CuS4]7− tetrahedra with the composition 1∞{[Cu(S1)3/3(S2)1/1]3−} which run parallel to [010] and show hexagonal rod packing. Charge compensation and three-dimensional interconnection of these anionic strands occur via octahedrally coordinated M3+ cations surrounded by six S2− anions. These [MS6]9− octahedra share vertices and edges to form a three-dimensional network 3∞{[M(S1)3/3(S2)3/3]−} with the ramsdellite-type topology of γ-MnO2. The metal sulfur distances within the [MS6] polyhedra are very similar (M-S: 263 - 279 pm), whereas those within the [CuS4] units cover the ranges 227 - 230 (Cu-S2) and 231 - 233 (Cu-S1) as well as 250 - 252 pm (Cu-S1′, 2×). The present work is the first comprehensive X-ray single crystal diffraction study of the complete isotypic B-type series CuMS2 (M = Dy - Lu).


2005 ◽  
Vol 45 (5-6) ◽  
pp. 424-431 ◽  
Author(s):  
P. Radcliffe ◽  
T. Döppner ◽  
M. Schumacher ◽  
S. Teuber ◽  
J. Tiggesbäumker ◽  
...  

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