title: Reagents for electrophilic amination: a quantum Monte Carlo study.
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.
authors.affiliation: Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autonóma de México, Mexico.
authors.forename: Carlos
authors.initials: C
authors.lastname: Amador-Bedolla
authors.forename: Romelia
authors.initials: R
authors.lastname: Salomón-Ferrer
authors.forename: William A
authors.initials: WA
authors.lastname: Lester
authors.forename: José Alfredo
authors.initials: JA
authors.lastname: Vázquez-Martínez
authors.forename: Alán
authors.initials: A
authors.lastname: Aspuru-Guzik