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

I. Bakó, A. Stirling, Szabolcs Bálint, I. Pápai

Research output: Contribution to journalArticle

34 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)9023-9025
Number of pages3
JournalDalton Transactions
Volume41
Issue number30
DOIs
Publication statusPublished - Aug 14 2012

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phosphine
Boranes
Toluene
Molecular dynamics
Association reactions
Computer simulation

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

Association of frustrated phosphine-borane pairs in toluene : Molecular dynamics simulations. / Bakó, I.; Stirling, A.; Bálint, Szabolcs; Pápai, I.

In: Dalton Transactions, Vol. 41, No. 30, 14.08.2012, p. 9023-9025.

Research output: Contribution to journalArticle

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