Explicit solvent molecular dynamics simulations of the (tBu)3P/B(C6F5)3 pair in toluene allowed the estimation of the degree of intermolecular association and the population of encounter complex states in solution phase.
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Association of frustrated phosphine–borane pairs in toluene: molecular dynamics simulations
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Institute of Organic Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, H-1025 Budapest, Pusztaszeri út 59-67, Hungary
E-mail: papai@chemres.hu
E-mail: papai@chemres.hu
Dalton Trans., 2012,41, 9023-9025
DOI: 10.1039/C2DT30370A
Received 16 Feb 2012, Accepted 02 Apr 2012
First published online 05 Apr 2012
This article is part of themed collection:
Frustrated Lewis Pairs
Dalton Transactions
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