Premium
Synthese, Kristallstruktur und quantenchemische Untersuchung des phosphanstabilisierten Nickel‐Schwefel Clusters [Ni 32 S 24 (PPh 3 ) 10 ]
Author(s) -
Koenig Sven,
Eichhöfer Andreas,
Crawford Nathan R. M.,
Ahlrichs Reinhart,
Fenske Dieter
Publication year - 2007
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200600344
Subject(s) - nickel , crystal structure , crystallography , chemistry , cluster (spacecraft) , phosphine , selenium , sulfur , catalysis , organic chemistry , computer science , programming language
Synthesis, Crystal Structure and Quantum Chemical Investigation of the Phosphine‐stabilized Ni–S‐Cluster [Ni 32 S 24 (PPh 3 ) 10 ] The reaction of i PrSSiMe 3 and S(SiMe 3 ) 2 with [NiCl 2 (PPh 3 ) 2 ] in THF results in crystals of [Ni 32 S 24 (PPh 3 ) 10 ]·6THF ( 1 ). The structure of this compound was determined by single crystal X‐ray structural analysis. Since the crystallographic analysis for [Ni 32 S 24 (PPh 3 ) 10 ] remained ambiguous with respect of the assignment of the disordered Ni‐ and S‐atoms in the centre of the cluster, we performed DFT computations to address this problem. The theoretical investigations support the composition of the new sulfur‐bridged nickel cluster compound [Ni 32 S 24 (PPh 3 ) 10 ]. We report herein the synthesis, structure and theoretical investigation of [Ni 32 S 24 (PPh 3 ) 10 ]. In addition we comment on the analogous selenium compound.