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.

Saved in:
Bibliographic Details
Published in:Dalton transactions : an international journal of inorganic chemistry 2012-08, Vol.41 (30), p.9023-9025
Main Authors: Bakó, Imre, Stirling, András, Bálint, Szabolcs, Pápai, Imre
Format: Article
Language:English
Subjects:
Encounters
Molecular dynamics
Simulation
Solvents
Toluene
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
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.
ISSN:1477-9226
1477-9234
DOI:10.1039/c2dt30370a