Association of frustrated phosphine-borane pairs in toluene: molecular dynamics simulations

Explicit solvent molecular dynamics simulations of the ((t)Bu)(3)P/B(C(6)F(5))(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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Bibliographic Details
Published inDalton transactions : an international journal of inorganic chemistry Vol. 41; no. 30; pp. 9023 - 9025
Main Authors Bakó, Imre, Stirling, András, Bálint, Szabolcs, Pápai, Imre
Format Journal Article
LanguageEnglish
Published England 14.08.2012
Subjects
Encounters
Molecular dynamics
Simulation
Solvents
Toluene
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Summary:Explicit solvent molecular dynamics simulations of the ((t)Bu)(3)P/B(C(6)F(5))(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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ISSN:1477-9226
1477-9234
DOI:10.1039/c2dt30370a