A DFT Study on Rh-Catalyzed Asymmetric Dearomatization of 2-Naphthols Initiated with C–H Activation: A Refined Reaction Mechanism and Origins of Multiple Selectivity

ACS Catalysis ◽  
2015 ◽  
Vol 6 (1) ◽  
pp. 262-271 ◽  
Author(s):  
Chao Zheng ◽  
Jun Zheng ◽  
Shu-Li You
Keyword(s):  
Reaction Mechanism ◽  
Dft Study

Relativistic DFT Study on the Reaction Mechanism of Second-Row Transition Metal Ru with CO2

2006 ◽  
Vol 110 (10) ◽  
pp. 3552-3558 ◽  
Author(s):  
Xian-Yang Chen ◽  
Yi-Xin Zhao ◽  
Shu-Guang Wang
Keyword(s):  
Reaction Mechanism ◽  
Transition Metal ◽  
Dft Study ◽  
Relativistic Dft

Carbonylative Cycloaddition of Allyl Halides and Acetylenes Promoted by Ni(CO)4. A DFT Study on the Reaction Mechanism

2000 ◽  
Vol 19 (18) ◽  
pp. 3516-3526 ◽  
Author(s):  
Jorge J. Carbó ◽  
Carles Bo ◽  
Josep M. Poblet ◽  
Josep M. Moretó
Keyword(s):  
Reaction Mechanism ◽  
Dft Study ◽  
Allyl Halides

DFT Study of deNOxReactions in the Gas Phase: Mimicking the Reaction Mechanism over BaNaY Zeolites

2009 ◽  
Vol 113 (24) ◽  
pp. 6730-6739 ◽  
Author(s):  
Chun-Yi Sung ◽  
Randall Q. Snurr ◽  
Linda J. Broadbelt
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Dft Study

DFT Study of the 1-Octene Metathesis Reaction Mechanism with WCl6/C Catalytic System

2008 ◽  
Vol 112 (20) ◽  
pp. 4636-4643 ◽  
Author(s):  
Dilek Yüksel ◽  
Bülent Düz ◽  
Fatma Sevin
Keyword(s):  
Reaction Mechanism ◽  
Catalytic System ◽  
Dft Study ◽  
Metathesis Reaction

DFT study of VOC pollutants catalyzed by optimal MoxOy: exploration of reaction mechanism of CH3R (R=CHO, CH2OH) + MoO2

2020 ◽  
Vol 139 (8) ◽  
Author(s):  
Xiaozhen Gao ◽  
Yu Pang ◽  
Jing Yang ◽  
Xiaochun Yang ◽  
Yulong Shen ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Study

Metal-Free Addition of Boronic Acids to Silylnitronates

Synlett ◽  
2020 ◽  
Vol 31 (09) ◽  
pp. 856-860
Author(s):  
Laurent El Kaïm ◽  
Mansour Dolé Kerim ◽  
Pakoupati Boyode ◽  
Julian Garrec
Keyword(s):  
Reaction Mechanism ◽  
Double Bond ◽  
Boronic Acids ◽  
Dft Study ◽  
Metal Free ◽  
Nitro Derivatives ◽  
Oxime Derivatives ◽  
Nitrogen Double Bond ◽  
First Time ◽  
Aryl Transfer

We report for the first time a metal-free addition of boronic acids to silylnitronates to afford oxime derivatives through aryl transfer on the carbon nitrogen double bond. A reaction mechanism has been proposed in relation with a DFT study on the key aryl transfer. This arylation process is effective for cycloalkenyl nitro derivatives leading to oximes that may be oxidatively converted into 3-arylisoxazole derivatives.

CO2 reduction by a Mn electrocatalyst in the presence of a Lewis acid: a DFT study on the reaction mechanism

2019 ◽  
Vol 3 (7) ◽  
pp. 1730-1738
Author(s):  
Miho Isegawa ◽  
Akhilesh K. Sharma
Keyword(s):  
Reaction Mechanism ◽  
Lewis Acid ◽  
Co2 Reduction ◽  
Dft Study

The addition of a Lewis acid (Mg2+) has been shown to improve the efficiency of CO2 reduction by homogeneous electrocatalysts.

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