Combined theoretical and mass spectrometry study of the formation-fragmentation of small polyoxomolybdates

Vila-Nadal, L. , Wilson, E.F., Miras, H.N. , Rodriguez-Fortea, A., Cronin, L. and Poblet, J.M. (2011) Combined theoretical and mass spectrometry study of the formation-fragmentation of small polyoxomolybdates. Inorganic Chemistry, 50(16), pp. 7811-7819. (doi: 10.1021/ic200969h)

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We investigate the assembly of small polyoxomolybdates using Car-Parrinello molecular dynamics simulations which show that there is an expansion of the coordination sphere of the Mo center from four to six in molybdate anions when the acidity of the solution is increased. With the help of complementary static density functional theory (DFT) calculations and electrospray ionization mass spectrometry experiments, we are able to postulate tentative mechanisms, with energy-cascade profiles, for the formation of the Lindqvist Mo6O19](2)(-) anion. Similar to the family of isopolytungstates, it can be proposed that the Mo6O19](2)(-) is formed by the aggregation of one molybdenum unit at a time; however, significant differences with respect to isopolytungstates are also found. The different behavior of chromates with respect to molybdates and tungstates is also considered.

Item Type:Articles
Glasgow Author(s) Enlighten ID:Vila-Nadal, Dr Laia and Moiras, Dr Haralampos and Cronin, Professor Lee
Authors: Vila-Nadal, L., Wilson, E.F., Miras, H.N., Rodriguez-Fortea, A., Cronin, L., and Poblet, J.M.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Inorganic Chemistry
Publisher:American Chemical Society
ISSN (Online):1520-510X
Published Online:19 July 2011

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