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Reagents for electrophilic amination: A quantum Monte Carlo study

J. Chem. Phys. 126, 204308 (2007); doi:10.1063/1.2733664

Published 25 May 2007

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Carlos Amador-Bedolla
Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autonóma de México, México, Distrito Federal 04510, Mexico and Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California 94720-1460

Romelia Salomón-Ferrer and William A. Lester, Jr.
Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California 94720-1460 and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

José Alfredo Vázquez-Martínez
Departamento de Química Orgánica, Facultad de Química, Universidad Nacional Autonóma de México, México, Distrito Federal 04510, Mexico

Alán Aspuru-Guzik
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138
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. ©2007 American Institute of Physics
History: Received 2 November 2006; accepted 29 March 2007; published 25 May 2007
Permalink: http://link.aip.org/link/?JCPSA6/126/204308/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.20.Wt
    Computational modeling and simulation of chemical kinetics
  • 82.20.Fd
    Collision theories and trajectory models of chemical kinetics
  • YEAR: 2007

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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