Computational Study on the Catalytic Role of Pincer Ruthenium(II)-PNN Complex in Directly Synthesizing Amide from Alcohol and Amine: The Origin of Selectivity of Amide over Ester and Imine

2011 ◽  
Vol 30 (19) ◽  
pp. 5233-5247 ◽  
Author(s):  
Haixia Li ◽  
Xiaotai Wang ◽  
Fang Huang ◽  
Guang Lu ◽  
Jinliang Jiang ◽  
...  
Keyword(s):  
Computational Study ◽  
Catalytic Role

Catalytic Role of Solvated Electron in the Spontaneous Degradation of Insensitive Munition Compounds : Computational Chemistry Investigation

2021 ◽  
Author(s):  
Manoj K. Shukla ◽  
Luidmyla K. Sviatenko ◽  
Sergly I. Okovytyy ◽  
Danuta Leszczynska ◽  
Jerzy Leszczynski
Keyword(s):  
Energetic Materials ◽  
Radical Anion ◽  
Computational Study ◽  
Radical Anions ◽  
Solvated Electron ◽  
Anion Formation ◽  
Military Applications ◽  
Catalytic Role ◽  
Materials Used

The DNAN (2,4-dinitroanisole), NTO (3-nitro-1,2,4-triazol-5-one), and NQ (nitroguanidine) are important insensitive energetic materials used in military applications. They may find their way to the environment during manufacturing, transportation, storage, training, and disposal. A detailed investigation of possible mechanisms for self-degradation of radical-anions formed by addition of solvated electron to DNAN, NTO, and NQ species was performed by computational study using the PCM(Pauling)/M06-2X/6-311++G(d,p) approach. Obtained results suggest that only NQ radical-anion is able for self-degradation by elimination of nitrite anion. Formation of urea radical on the earlier stage of the NQ radical-anion degradation was also predicted.

scholarly journals Flammable gases produced by TiO2 nanoparticles under magnetic stirring in water

Friction ◽  
2021 ◽  
Author(s):  
Pengcheng Li ◽  
Chongyang Tang ◽  
Xiangheng Xiao ◽  
Yanmin Jia ◽  
Wanping Chen
Keyword(s):  
Tio2 Nanoparticles ◽  
Quartz Glass ◽  
Dye Degradation ◽  
Mechanical Energy ◽  
Chemical Energy ◽  
Magnetic Stirring ◽  
Catalytic Role ◽  
Nanostructured Semiconductors

AbstractThe friction between nanomaterials and Teflon magnetic stirring rods has recently drawn much attention for its role in dye degradation by magnetic stirring in dark. Presently the friction between TiO2 nanoparticles and magnetic stirring rods in water has been deliberately enhanced and explored. As much as 1.00 g TiO2 nanoparticles were dispersed in 50 mL water in 100 mL quartz glass reactor, which got gas-closed with about 50 mL air and a Teflon magnetic stirring rod in it. The suspension in the reactor was magnetically stirred in dark. Flammable gases of 22.00 ppm CO, 2.45 ppm CH4, and 0.75 ppm H2 were surprisingly observed after 50 h of magnetic stirring. For reference, only 1.78 ppm CO, 2.17 ppm CH4, and 0.33 ppm H2 were obtained after the same time of magnetic stirring without TiO2 nanoparticles. Four magnetic stirring rods were simultaneously employed to further enhance the stirring, and as much as 30.04 ppm CO, 2.61 ppm CH4, and 8.98 ppm H2 were produced after 50 h of magnetic stirring. A mechanism for the catalytic role of TiO2 nanoparticles in producing the flammable gases is established, in which mechanical energy is absorbed through friction by TiO2 nanoparticles and converted into chemical energy for the reduction of CO2 and H2O. This finding clearly demonstrates a great potential for nanostructured semiconductors to utilize mechanical energy through friction for the production of flammable gases.

scholarly journals The Activating Effect of Strong Acid for Pd-Catalyzed Directed C–H Activation by Concerted Metalation-Deprotonation Mechanism

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 4083
Author(s):  
Heming Jiang ◽  
Tian-Yu Sun
Keyword(s):  
Activation Energy ◽  
Dft Calculations ◽  
Energy Barrier ◽  
Computational Study ◽  
Strong Acid ◽  
Activation Energy Barrier ◽  
Pd Catalysts ◽  
Acid Ligand ◽  
Strong Acids

A computational study on the origin of the activating effect for Pd-catalyzed directed C–H activation by the concerted metalation-deprotonation (CMD) mechanism is conducted. DFT calculations indicate that strong acids can make Pd catalysts coordinate with directing groups (DGs) of the substrates more strongly and lower the C–H activation energy barrier. For the CMD mechanism, the electrophilicity of the Pd center and the basicity of the corresponding acid ligand for deprotonating the C–H bond are vital to the overall C–H activation energy barrier. Furthermore, this rule might disclose the role of some additives for C–H activation.

scholarly journals Antioxidant Properties of Ergosterol and Its Role in Yeast Resistance to Oxidation

Antioxidants ◽  
2021 ◽  
Vol 10 (7) ◽  
pp. 1024
Author(s):  
Sebastien Dupont ◽  
Paul Fleurat-Lessard ◽  
Richtier Gonçalves Cruz ◽  
Céline Lafarge ◽  
Cédric Grangeteau ◽  
...  
Keyword(s):  
Computational Study ◽  
Antioxidant Properties ◽  
Beneficial Effects ◽  
Tert Butyl Hydroperoxide ◽  
Resistance To Oxidation ◽  
Specific Accumulation ◽  
The Subject

Although the functions and structural roles of sterols have been the subject of numerous studies, the reasons for the diversity of sterols in the different eukaryotic kingdoms remain unclear. It is thought that the specificity of sterols is linked to unidentified supplementary functions that could enable organisms to be better adapted to their environment. Ergosterol is accumulated by late branching fungi that encounter oxidative perturbations in their interfacial habitats. Here, we investigated the antioxidant properties of ergosterol using in vivo, in vitro, and in silico approaches. The results showed that ergosterol is involved in yeast resistance to tert-butyl hydroperoxide and protects lipids against oxidation in liposomes. A computational study based on quantum chemistry revealed that this protection could be related to its antioxidant properties operating through an electron transfer followed by a proton transfer mechanism. This study demonstrates the antioxidant role of ergosterol and proposes knowledge elements to explain the specific accumulation of this sterol in late branching fungi. Ergosterol, as a natural antioxidant molecule, could also play a role in the incompletely understood beneficial effects of some mushrooms on health.

scholarly journals Catalytic role of histidine 147 in Escherichia coli thymidylate synthase

1989 ◽  
Vol 264 (32) ◽  
pp. 19132-19137
Author(s):  
I K Dev ◽  
B B Yates ◽  
J Atashi ◽  
W S Dallas
Keyword(s):  
Escherichia Coli ◽  
Thymidylate Synthase ◽  
Catalytic Role
Sign in / Sign up

Export Citation Format

Share Document