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