Computational prediction on the catalytic activity of heterobimetallic complex featuring MMˊ triple bond in acetylene cyclotrimerization: Mechanistic study

2020 ◽  
Author(s):  
Na Zhang ◽  
Jinhui Mi ◽  
Suhong Huo ◽  
Lingpeng Meng ◽  
Xiaoyan Li
Keyword(s):  
Catalytic Activity ◽  
Triple Bond ◽  
Computational Prediction ◽  
Mechanistic Study ◽  
Heterobimetallic Complex

scholarly journals Kinetics and mechanism of meso-tetraphenylporphyriniron(III) chloride (TPP) catalysed oxidation of indole by sodium perborate

2013 ◽  
Vol 15 (2) ◽  
pp. 107-111 ◽  
Author(s):  
D. Kungumathilagam ◽  
K. Karunakaran
Keyword(s):  
Acetic Acid ◽  
Catalytic Activity ◽  
Reaction System ◽  
Kinetic Scheme ◽  
Mechanistic Study ◽  
Radical Mechanism ◽  
Aqueous Acetic Acid ◽  
Sodium Perborate ◽  
Acetic Acid Medium ◽  
Catalysed Oxidation

Developing catalyst is very significant for biologically important reactions which yield products, used as drugs. Mechanistic study on meso-tetraphenylporphyriniron(III) chloride (TPP) catalysed oxidation of indole by sodium perborate in aqueous acetic acid medium have been carried out. The reaction follows a fractional order with respect to substrate and catalyst. The order with respect to oxidant was found to be one. Increase in the percentage of acetic acid and increase in the concentration of [H+] decreased the rate. The reaction fails to initiate polymerization, and a radical mechanism is ruled out. Activation and thermodynamic parameters have been computed. A suitable kinetic scheme based on these observations has been proposed. Significant catalytic activity is observed for the reaction system in the presence of TPP.

Catalytic Activity of Cobalt Nanoparticles for Dye and 4-Nitro Phenol Degradation: A Kinetic and Mechanistic Study

2017 ◽  
Vol 49 (6) ◽  
pp. 438-454 ◽  
Author(s):  
Mohammad Naved Khan ◽  
Ommer Bashir ◽  
Tabrez Alam Khan ◽  
Shaeel Ahmed Al-Thabaiti ◽  
Zaheer Khan
Keyword(s):  
Catalytic Activity ◽  
Phenol Degradation ◽  
Cobalt Nanoparticles ◽  
Mechanistic Study

scholarly journals Mechanistic Study of Silane Alcoholysis Reactions with Self-Assembled Monolayer-Functionalized Gold Nanoparticle Catalysts

Catalysts ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 908
Author(s):  
Katsuhiro Isozaki ◽  
Tomoya Taguchi ◽  
Kosuke Ishibashi ◽  
Takafumi Shimoaka ◽  
Wataru Kurashige ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Metallic Nanoparticles ◽  
Molecular Structures ◽  
Critical Parameters ◽  
Mechanistic Study ◽  
Self Assembled Monolayer ◽  
Mechanistic Investigation ◽  
Self Assembled ◽  
20 Nm ◽  
Silane Alcoholysis

The self-assembled monolayer (SAM)-modified metallic nanoparticles (MNPs) often exhibit improved chemoselectivity in various catalytic reactions by controlling the reactants’ orientations adsorbed in the SAM; however, there have been a few examples showing that the reaction rate, i.e., catalytic activity, is enhanced by the SAM-modification of MNP catalysts. The critical parameters that affect the catalytic activity, such as the supports, nanoparticle size, and molecular structures of the SAM components, remain uninvestigated in these sporadic literature precedents. Here, we report the mechanistic investigation on the effects of those parameters on the catalytic activity of alkanethiolate SAM-functionalized gold nanoparticles (AuNPs) toward silane alcoholysis reactions. The evaluation of the catalytic reaction over two-dimensionally arrayed dodecanethiolate SAM-functionalized AuNPs with different supports revealed the electronic interactions between AuNPs and the supports contributing to the rate enhancement. Additionally, an unprecedented size effect appeared—the AuNP with a 20 nm radius showed higher catalytic activity than those at 10 and 40 nm. Infrared reflection–absorption spectroscopy revealed that the conformational change of alkyl chains of the SAM affects the entrapment of reactants and products inside the SAM, and therefore brings about the acceleration effect. These findings provide a guideline for further applying the SAM-functionalization technique to stereoselective organic transformations with designer MNP catalysts.

Facet dependent catalytic activity of Pd nanocrystals for the remedy of organic Pollutant: A mechanistic study

2021 ◽  
Vol 570 ◽  
pp. 150775
Author(s):  
Swarnalata Swain ◽  
Bhamy Maithry Shenoy ◽  
Prangya Bhol ◽  
Sudesh Yadav ◽  
Satya Ranjan Jena ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Organic Pollutant ◽  
Mechanistic Study

scholarly journals A heterobimetallic complex featuring a Ti–Co multiple bond and its application to the reductive coupling of ketones to alkenes

2015 ◽  
Vol 6 (3) ◽  
pp. 2044-2049 ◽  
Author(s):  
Bing Wu ◽  
Mark W. Bezpalko ◽  
Bruce M. Foxman ◽  
Christine M. Thomas
Keyword(s):  
Triple Bond ◽  
Multiple Bond ◽  
Coupling Reaction ◽  
Reductive Coupling ◽  
Heterobimetallic Complex ◽  
Metal Metal ◽  
Aryl Ketones

A Ti/Co heterobimetallic complex featuring a very short metal–metal triple bond has been synthesized. This complex promotes the reductive coupling reaction of aryl ketones into alkenes.

(Diphosphane monosulfide)platinum(II) Complexes for Hydroformylation Reactions: Their Catalytic Activity and a High-Pressure NMR Mechanistic Study

2006 ◽  
Vol 2006 (11) ◽  
pp. 2268-2276 ◽  
Author(s):  
Antonio Lofù ◽  
Piero Mastrorilli ◽  
Cosimo F. Nobile ◽  
Gian P. Suranna ◽  
Piero Frediani ◽  
...  
Keyword(s):  
High Pressure ◽  
Catalytic Activity ◽  
Mechanistic Study

scholarly journals Enhanced Catalytic Activity in the Oxidative Synthesis of Benzoxazoles by Tuning Local Electron Charge Densities in N-doped sp3@sp2 Hybrid Nanodiamond

2021 ◽  
Author(s):  
Qingqing Gu ◽  
Yanan Zhou ◽  
Rui Huang ◽  
Yangming Lin ◽  
Chi Xu ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Drug Targets ◽  
Active Sites ◽  
Mechanistic Study ◽  
Charge Densities ◽  
Local Electronic Structure ◽  
Good Catalytic Activity ◽  
Activity Enhancement ◽  
First Time ◽  
Pyridinic N

Abstract Metal-free nanocarbons among other unique characteristics, offer the possibility of tuning the local electronic structure of the active sites allowing to identify precisely how to enhance the catalytic activity. Hence N-doped sp3@sp2 hybrid nanocarbons are studied here for the catalytic oxidative synthesis of a broad series of drug-related compounds (23 examples), like 2-substituted benzoxazoles, benzothiazoles and benzimidazoles under mild conditions and they show good catalytic activity and reusability which is comparable to homogeneous /heterogeneous metal-based catalysts. We demonstrate for the first time that the electron-donating capability and intrinsic catalytic activity of pyridinic N and neighboring C atoms can be enhanced by increasing up to c.a. 3 layers of sp2 C over the N-doped sp3@sp2 nanocarbon, which is evidenced by the KPFM measurements and DFT calculations. The mechanistic study suggests that the O2 could be activated to O2•−, which could subsequently react with abstracted H along with the formation of H2O2. This study provides a methodology of applying carbocatalysts for the synthesis of complex drug targets and shed light on the origin of the intrinsic catalytic activity enhancement of the pyridinic N by regulating the sp2 C layers of the catalysts.

scholarly journals Synthesis of cyclic carbonates by ruthenium(VI) bis-imido porphyrin/TBACl-catalyzed reaction of epoxide with CO2

2020 ◽  
Vol 24 (05n07) ◽  
pp. 809-816
Author(s):  
Caterina Damiano ◽  
Paolo Sonzini ◽  
Daniela Intrieri ◽  
Emma Gallo
Keyword(s):  
Carbon Dioxide ◽  
Catalytic Activity ◽  
Nitrogen Atom ◽  
Binary System ◽  
Cyclic Carbonate ◽  
Mechanistic Study ◽  
Cyclic Carbonates ◽  
Experimental Conditions ◽  
Positive Role

The catalytic activity of the ruthenium(VI) bis-imido porphyrin complex/TBACl binary system in promoting the CO[Formula: see text] cycloaddition to epoxides forming cyclic carbonates is here reported. The system was very efficient in catalyzing the conversion of differently substituted epoxides under mild experimental conditions (100 [Formula: see text]C and 0.6 MPa of CO[Formula: see text]. Even if the sole TBACl resulted active under the optimized experimental conditions, the addition of ruthenium species was fundamental to maximizing the reaction productivity both in terms of epoxide conversions and cyclic carbonate selectivities. A preliminary mechanistic study indicated a positive role of ruthenium imido nitrogen atom in activating carbon dioxide.

Sign in / Sign up

Export Citation Format

Share Document