A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry

2006 ◽  
Vol 8 (25) ◽  
pp. 5753-5755 ◽  
Author(s):  
Yan Zhao ◽  
Donald G. Truhlar
Keyword(s):  
Organic Chemistry ◽  
Density Functional ◽  
Range Correlation ◽  
Medium Range

Medium range correlation in decomposing binary systems

1994 ◽  
Vol 75 (1-4) ◽  
pp. 239-242
Author(s):  
L. Rosta ◽  
O. Blashko ◽  
S. Borbély ◽  
A. Jákli ◽  
L. Noirez
Keyword(s):  
Binary Systems ◽  
Range Correlation ◽  
Medium Range

Medium-range correlation of Ag ions in superionic melts of Ag2Se and AgI by reverse Monte Carlo structural modelling—connectivity and void distribution

2011 ◽  
Vol 23 (23) ◽  
pp. 235102 ◽  
Author(s):  
Shuta Tahara ◽  
Hiroki Ueno ◽  
Koji Ohara ◽  
Yukinobu Kawakita ◽  
Shinji Kohara ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Reverse Monte Carlo ◽  
Structural Modelling ◽  
Void Distribution ◽  
Range Correlation ◽  
Medium Range

Building block analysis of 2D amorphous networks reveals medium range correlation

2016 ◽  
Vol 435 ◽  
pp. 40-47 ◽  
Author(s):  
Christin Büchner ◽  
Liwei Liu ◽  
Stefanie Stuckenholz ◽  
Kristen M. Burson ◽  
Leonid Lichtenstein ◽  
...  
Keyword(s):  
Building Block ◽  
Range Correlation ◽  
Medium Range

Mechanism and reactivity in the Morita–Baylis–Hillman reaction: the challenge of accurate computations

2017 ◽  
Vol 19 (45) ◽  
pp. 30647-30657 ◽  
Author(s):  
Zhen Liu ◽  
Chandan Patel ◽  
Jeremy N. Harvey ◽  
Raghavan B. Sunoj
Keyword(s):  
Organic Chemistry ◽  
Density Functional Theory ◽  
Density Functional ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Accurate Model ◽  
Accurate Computations ◽  
Mbh Reaction

A systematic density functional theory exploration of various reactive steps together with benchmark coupled cluster results are used to propose an accurate model of the mechanism of the Morita–Baylis–Hillman (MBH) reaction in organic chemistry.

scholarly journals CuH-Catalyzed Enantioselective Alkylation of Indole Derivatives with Ligand-Controlled Regiodivergence

2018 ◽  
Author(s):  
Yuxuan Ye ◽  
Seoung-Tae Kim ◽  
Jinhoon Jeong ◽  
Mu-Hyun Baik ◽  
Stephen L. Buchwald
Keyword(s):  
Organic Chemistry ◽  
Organic Synthesis ◽  
Density Functional ◽  
Copper Hydride ◽  
Indole Derivatives ◽  
Functional Theory ◽  
Ligand Density ◽  
Significant Challenge ◽  
Enantioselective Alkylation ◽  
Alkylation Reactions

<b>Enantioenriched molecules bearing indole-substituted stereocenters form a class of privileged compounds in biological, medicinal, and organic chemistry. Thus, the development of methods for asymmetric indole alkylation is highly valuable in organic synthesis. Traditionally, achieving N-selectivity in indole alkylation reactions is a significant challenge, since there is an intrinsic preference for alkylation at C3, the most nucleophilic position. Furthermore, selective and predictable access to either N- and C3-alkylated chiral indoles using catalyst control has been a long-standing goal in indole functionalization. Herein, we report a ligand-controlled regiodivergent synthesis of N- and C3-alkylated chiral indoles that relies on a polarity reversal strategy. In contrast to conventional alkylation reactions in which indoles are employed as nucleophiles, this transformation employs electrophilic indole derivatives, N-(benzoyloxy)indoles, as coupling partners. N- or C3-alkylated indoles are prepared with high levels of regio- and enantioselectivity using a copper hydride catalyst. The regioselectivity is governed by the use of either DTBM-SEGPHOS or Ph-BPE as the supporting ligand. Density functional theory (DFT) calculations are conducted to elucidate the origin of the ligand-controlled regiodivergence.</b>

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