Literature DB >> 22516917

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

Imre Bakó1, András Stirling, Szabolcs Bálint, Imre Pápai.   

Abstract

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.

Entities:  

Year:  2012        PMID: 22516917     DOI: 10.1039/c2dt30370a

Source DB:  PubMed          Journal:  Dalton Trans        ISSN: 1477-9226            Impact factor:   4.390


  1 in total

1.  Optimizing the Energetics of FLP-Type H2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study.

Authors:  Mojgan Heshmat; Bernd Ensing
Journal:  J Phys Chem A       Date:  2020-07-29       Impact factor: 2.781

  1 in total

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