A DFT study on the reaction mechanism of dimerization of methyl methacrylate catalyzed by N-heterocyclic carbene

2014 ◽  
Vol 16 (37) ◽  
pp. 20001-20008 ◽  
Author(s):  
Yunxia Li ◽  
Yanyan Zhu ◽  
Wenjing Zhang ◽  
Donghui Wei ◽  
Yingying Ran ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Methyl Methacrylate ◽  
Energy Barrier ◽  
Dft Study ◽  
The Novel ◽  
Proton Transfers

The novel proton transfers assisted by methyl methacrylate lower the energy barrier of the dimerization.

Synthesis, DFT study and photoelectrical characterizations of the novel 4-methoxyfuro[3`,2`:6,7]chromeno[2,3-e]benzo[b][1,4]diazepin-5(12H)-one

Optik ◽  
2018 ◽  
Vol 166 ◽  
pp. 294-306 ◽  
Author(s):  
Magdy A. Ibrahim ◽  
Shimaa Abdel Halim ◽  
N. Roushdy ◽  
A.A.M. Farag ◽  
Nasser M. El-Gohary
Keyword(s):  
Dft Study ◽  
The Novel

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

scholarly journals Cationic and Biocompatible Polymer/Lipid Nanoparticles as Immunoadjuvants

Pharmaceutics ◽  
2021 ◽  
Vol 13 (11) ◽  
pp. 1859
Author(s):  
Yunys Pérez-Betancourt ◽  
Péricles Marques Araujo ◽  
Bianca de Carvalho Lins Fernandes Távora ◽  
Daniele Rodrigues Pereira ◽  
Eliana Lima Faquim-Mauro ◽  
...  
Keyword(s):  
Immune Responses ◽  
Methyl Methacrylate ◽  
Cationic Lipid ◽  
Lipid Nanoparticles ◽  
Hybrid Nanoparticles ◽  
Ammonium Bromide ◽  
The Novel ◽  
Biocompatible Polymer ◽  
Dimethyl Ammonium ◽  
Oppositely Charged

Nanostructures have been of paramount importance for developing immunoadjuvants. They must be cationic and non-cytotoxic, easily assembling with usually oppositely charged antigens such as proteins, haptens or nucleic acids for use in vaccines. We obtained optimal hybrid nanoparticles (NPs) from the biocompatible polymer poly(methyl methacrylate) (PMMA) and the cationic lipid dioctadecyl dimethyl ammonium bromide (DODAB) by emulsion polymerization of methyl methacrylate (MMA) in the presence of DODAB. NPs adsorbed ovalbumin (OVA) as a model antigen and we determined their adjuvant properties. Interestingly, they elicited high double immune responses of the cellular and humoral types overcoming the poor biocompatibility of DODAB-based adjuvants of the bilayer type. The results suggested that the novel adjuvant would be possibly of use in a variety of vaccines.

Reaction mechanism of 1,2-hydrogen migration of hydrogen peroxide

1990 ◽  
Vol 68 (5) ◽  
pp. 666-673 ◽  
Author(s):  
Enric Bosch ◽  
José M. Lluch ◽  
Juan Bertrán
Keyword(s):  
Hydrogen Peroxide ◽  
Reaction Mechanism ◽  
Water Molecule ◽  
Energy Barrier ◽  
Electron Distribution ◽  
Reaction Path ◽  
Bifunctional Catalyst ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Hydrogen Migration

The 1,2-hydrogen migration of hydrogen peroxide has been investigated by abinitio methods and the Intrinsic Reaction Coordinate (IRC) has been constructed. An analysis of the evolution of the electron distribution along the reaction path has shown that the shifting hydrogen behaves as a proton. This transferring proton polarizes the O—O bond of the hydrogen peroxide that becomes broken at the transition state. If a water molecule is allowed to participate in the reaction, the energy barrier is noticeably lowered, this water molecule acting as a bifunctional catalyst. Keywords: 1,2-hydrogen migration, hydrogen peroxide, proton transfer, bifunctional catalyst, Intrinsic Reaction Coordinate.

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
Sign in / Sign up

Export Citation Format

Share Document