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Theoretical Analysis of the Possible Intermediates in the Formation of [W 6 O 19 ] 2–
Author(s) -
VilàNadal Laia,
RodríguezFortea Antonio,
Poblet Josep M.
Publication year - 2009
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200900714
Subject(s) - chemistry , solvation , octahedron , stoichiometry , molecule , computational chemistry , ion , fragmentation (computing) , solvent , nucleophile , coordination sphere , coordination number , crystallography , organic chemistry , computer science , catalysis , operating system
The structural features and the dynamic behaviour of different possible intermediates in the formation of the Lindqvist anion, [W 6 O 19 ] 2– , according to the stoichiometries observed in electrospray fragmentation experiments, were analyzed by DFT calculations. Two different and complementary techniques were used to take into account the effect of the solvent in the computations: (i) continuum solvation models and (ii) Car–Parrinello simulations with explicit solvent molecules. The interaction of the W VI ions with the nucleophilic water molecules expands their coordination sphere, reaching in many cases octahedral coordination. Furthermore, a common structural motif (“building block”) is observed in the most stable structures of the intermediates with higher nuclearities. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)