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

作者:Bako Imre; Stirling Andras; Balint Szabolcs; Papai Imre*
来源:Dalton Transactions, 2012, 41(30): 9023-9025.
DOI:10.1039/c2dt30370a

摘要

Explicit solvent molecular dynamics simulations of the (Bu-t)(3)P/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.

  • 出版日期2012