Issue 30, 2012
From the journal:

Dalton Transactions

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

Imre Bakó,a   András Stirling,a   Szabolcs Bálinta  and  Imre Pápai*a  

* Corresponding authors

a 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

Abstract

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.

Graphical abstract: Association of frustrated phosphine–borane pairs in toluene: molecular dynamics simulations

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Article information

DOI
https://doi.org/10.1039/C2DT30370A
Article type
Communication
Submitted
16 Feb 2012
Accepted
02 Apr 2012
First published
05 Apr 2012

Dalton Trans., 2012,41, 9023-9025

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

I. Bakó, A. Stirling, S. Bálint and I. Pápai, Dalton Trans., 2012, 41, 9023 DOI: 10.1039/C2DT30370A

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