Reagents for electrophilic amination: a quantum Monte Carlo study

J Chem Phys. 2007 May 28;126(20):204308. doi: 10.1063/1.2733664.

Abstract

Electrophilic amination is an appealing synthetic strategy to construct carbon-nitrogen bonds. The authors explore the use of the quantum Monte Carlo method and a proposed variant of the electron pair localization function--the electron pair localization function density--as a measure of the nucleophilicity of nitrogen lone pairs as a possible screening procedure for electrophilic reagents.