Insights into the NHC-catalyzed cascade Michael/aldol/lactamization reaction: mechanism and origin of stereoselectivity

2018 ◽  
Vol 5 (13) ◽  
pp. 2065-2072 ◽  
Author(s):  
Yang Wang ◽  
Shou-Ren Zhang ◽  
Yanyan Wang ◽  
Ling-Bo Qu ◽  
Donghui Wei
Keyword(s):  
Reaction Mechanism ◽  
Dft Study ◽  
First Time

A DFT study of the NHC-catalyzed cascade Michael/aldol/lactamization reaction has been performed for the first time.

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.

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

A DFT study of RuO4 interactions with porous materials: metal–organic frameworks (MOFs) and zeolites

2018 ◽  
Vol 20 (24) ◽  
pp. 16770-16776 ◽  
Author(s):  
Siwar Chibani ◽  
Michael Badawi ◽  
Thierry Loiseau ◽  
Christophe Volkringer ◽  
Laurent Cantrel ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Porous Materials ◽  
Metal Organic Frameworks ◽  
Dft Study ◽  
Hydrated Form ◽  
Metal Organic ◽  
First Time ◽  
Potential Use ◽  
Multiple Hydrogen Bonds

The potential use of zeolite and MOF materials for the capture of RuO4 has been investigated for the first time. A hydrated form of HKUST-1 could be a promising sorbent due to its ability to form multiple hydrogen bonds.

A quantum-based molecular dynamics study of the ICM-102/HNO3 host–guest reaction at high temperatures

2020 ◽  
Vol 22 (46) ◽  
pp. 27002-27012
Author(s):  
Yiwen Xiao ◽  
Lang Chen ◽  
Deshen Geng ◽  
Kun Yang ◽  
Jianying Lu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Reaction Mechanism ◽  
High Temperatures ◽  
First Time

The quantum-based MD method is used to investigate the reaction mechanism of a host–guest explosive system for the first time.

scholarly journals Density functional study on the CO oxidation reaction mechanism on MnN2-doped graphene

RSC Advances ◽  
2020 ◽  
Vol 10 (46) ◽  
pp. 27856-27863
Author(s):  
Mingming Luo ◽  
Zhao Liang ◽  
Chao Liu ◽  
Xiaopeng Qi ◽  
Mingwei Chen ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Co Oxidation Reaction ◽  
Doped Graphene ◽  
First Time

The various COOR mechanisms on MnN2-doped graphene (MnN2C2: MnN2C2-hex, MnN2C2-opp, MnN2C2-pen) were investigated for the first time.

scholarly journals Fast and selective detection of volatile organic compounds using a novel pseudo spin-ladder compound CaCu2O3

2020 ◽  
Vol 1 (7) ◽  
pp. 2368-2379
Author(s):  
N. Lavanya ◽  
G. Veerapandi ◽  
S. G. Leonardi ◽  
N. Donato ◽  
G. Neri ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Volatile Organic Compounds ◽  
Gas Sensor ◽  
Organic Compounds ◽  
Spin Ladder ◽  
Selective Detection ◽  
Volatile Organic ◽  
First Time

A novel pseudo spin-ladder CaCu2O3 compound (2-leg) based conductometric gas sensor has been proposed, for the first time, for the detection of volatile organic compounds (VOCs); (a) the proposed reaction mechanism in air, and (b) in the presence of acetone and ethanol.

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
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