Reagents for electrophilic amination:: A quantum Monte Carlo study

被引：8

作者：

Amador-Bedolla, Carlos ^{[1
]}

Salomon-Ferrer, Romelia

Lester, William A., Jr.

Vazquez-Martinez, Jose Alfredo

Aspuru-Guzik, Alan

机构：

[1] Univ Nacl Autonoma Mexico, Dept Fis & Quim Teor, Fac Quim, Mexico City 04510, DF, Mexico

[2] Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA

[3] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA

[4] Univ Nacl Autonoma Mexico, Dept Quim Organ, Fac Quim, Mexico City 04510, DF, Mexico

[5] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 126卷 / 20期

关键词：

D O I：

10.1063/1.2733664

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (c) 2007 American Institute of Physics.

引用

页数：7

共 37 条

[1] Diffusion Monte Carlo study of jellium surfaces: Electronic densities and pair correlation functions
Acioli, PH
Ceperley, DM
[J]. PHYSICAL REVIEW B, 1996, 54 (23): : 17199 - 17207
[2] Anderson JB, 1999, REV COMP CH, V13, P133, DOI 10.1002/9780470125908.ch3
[3] QUANTUM CHEMISTRY BY RANDOM-WALK - H2P,H+3D3H1A'1,H-23-SIGMA+U,H-41-SIGMA+G,BE1S
ANDERSON, JB
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (10) : 4121 - 4127
[4] ARIAS F, 2003, PHYS REV E, V67
[5] Software news and updates -: Zori 1.0:: A parallel quantum Monte Carlo electronic structure package
Aspuru-Guzik, A
Salomón-Ferrer, R
Austin, B
Perusquía-Flores, R
Griffin, MA
Oliva, RA
Skinner, D
Domin, D
Lester, WA
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 26 (08) : 856 - 862
[6] ASPURUGUZIK A, 2003, COMPUTATIONAL CHEM H, V10, P485
[7] Bader R. F. W., 1994, Atoms in Molecules: A Quantum Theory
[8] MONTE-CARLO ALGORITHMS FOR EXPECTATION VALUES OF COORDINATE OPERATORS
BARNETT, RN
REYNOLDS, PJ
LESTER, WA
[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1991, 96 (02) : 258 - 276
[9] Reptation quantum Monte Carlo: A method for unbiased ground-state averages and imaginary-time correlations
Baroni, S
Moroni, S
[J]. PHYSICAL REVIEW LETTERS, 1999, 82 (24) : 4745 - 4748
[10] A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS
BECKE, AD
EDGECOMBE, KE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (09) : 5397 - 5403

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