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Investigating the Transformations of Polyoxoanions Using Mass Spectrometry and Molecular Dynamics.

ABSTRACT: The reactions of [?-SiW10O36](8-) represent one of the most important synthetic gateways into a vast array of polyoxotungstate chemistry. Herein, we set about exploring the transformation of the lacunary polyoxoanion [?2-SiW11O39](8-) into [?-SiW10O36](8-) using high-resolution electrospray mass spectrometry, density functional theory, and molecular dynamics. We show that the reaction proceeds through an unexpected {SiW9} precursor capable of undertaking a direct ? ? ? isomerization via a rotational transformation. The remarkably low-energy transition state of this transformation could be identified through theoretical calculations. Moreover, we explore the significant role of the countercations for the first time in such studies. This combination of experimental and the theoretical studies can now be used to understand the complex chemical transformations of oxoanions, leading to the design of reactivity by structural control.

SUBMITTER: Cameron JM 

PROVIDER: S-EPMC5033398 | biostudies-literature | 2016 Jul

REPOSITORIES: biostudies-literature

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Investigating the Transformations of Polyoxoanions Using Mass Spectrometry and Molecular Dynamics.

Cameron Jamie M JM   Vilà-Nadal Laia L   Winter Ross S RS   Iijima Fumichika F   Murillo Juan Carlos JC   Rodríguez-Fortea Antonio A   Oshio Hiroki H   Poblet Josep M JM   Cronin Leroy L  

Journal of the American Chemical Society 20160707 28

The reactions of [γ-SiW10O36](8-) represent one of the most important synthetic gateways into a vast array of polyoxotungstate chemistry. Herein, we set about exploring the transformation of the lacunary polyoxoanion [β2-SiW11O39](8-) into [γ-SiW10O36](8-) using high-resolution electrospray mass spectrometry, density functional theory, and molecular dynamics. We show that the reaction proceeds through an unexpected {SiW9} precursor capable of undertaking a direct β → γ isomerization via a rotati  ...[more]

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