A computational study on the amine-oxidation mechanism of monoamine oxidase: Insight into the polar nucleophilic mechanism

2006 ◽  
Vol 4 (4) ◽  
pp. 646 ◽  
Author(s):  
Safiye Sağ Erdem ◽  
Özlem Karahan ◽  
İbrahim Yıldız ◽  
Kemal Yelekçi
Keyword(s):  
Monoamine Oxidase ◽  
Computational Study ◽  
Oxidation Mechanism ◽  
Amine Oxidation ◽  
Nucleophilic Mechanism ◽  
Insight Into

ONIOM calculations on serotonin degradation by monoamine oxidase B: insight into the oxidation mechanism and covalent reversible inhibition

2016 ◽  
Vol 14 (39) ◽  
pp. 9239-9252 ◽  
Author(s):  
Kubra Cakir ◽  
Safiye Sag Erdem ◽  
Vildan Enisoglu Atalay
Keyword(s):  
Monoamine Oxidase ◽  
Oxidation Mechanism ◽  
Monoamine Oxidase B ◽  
Reversible Inhibition ◽  
Covalent Inhibition ◽  
Hybrid Mechanism ◽  
Reversible Covalent ◽  
Insight Into ◽  
Oniom Calculations

We propose a hybrid mechanism for MAO where the formation of FAD-N5-ylide causes a reversible covalent inhibition, which can be modulated for designing superior therapeutics.

Theoretical insight into adsorption and dissociation of water on NiCr binary alloy surfaces: Early-stage oxidation mechanism

2021 ◽  
Vol 130 (11) ◽  
pp. 115303
Author(s):  
Ya-Ru Yin ◽  
Cui-Lan Ren ◽  
Zhao-Feng Liang ◽  
Jian-Xing Dai ◽  
He-Fei Huang ◽  
...  
Keyword(s):  
Binary Alloy ◽  
Early Stage ◽  
Oxidation Mechanism ◽  
Adsorption And Dissociation ◽  
Theoretical Insight ◽  
Insight Into

scholarly journals A Computational Study of Direct CO2 Hydrogenation to Methanol on Pd Catalysts

2021 ◽  
Author(s):  
Igor Kowalec ◽  
Lara Kabalan ◽  
Richard Catlow ◽  
Andrew Logsdail
Keyword(s):  
Density Functional ◽  
Negative Charge ◽  
Computational Study ◽  
Adsorbed Species ◽  
Pd Catalysts ◽  
Functional Theory ◽  
Activation Barriers ◽  
Rate Determining Step ◽  
Adsorption Energies ◽  
Insight Into

<p>We investigate the mechanism of direct CO<sub>2</sub> hydrogenation to methanol on Pd (111), (100) and (110) surfaces using density functional theory (DFT), providing insight into the reactivity of CO<sub>2</sub> on Pd-based catalysts. The initial chemisorption of CO<sub>2</sub>, forming a partially charged CO<sub>2</sub><sup>δ-</sup>, is weakly endothermic on a Pd (111) surface, with an adsorption energy of 0.06 eV, and slightly exothermic on Pd (100) and (110) surfaces, with adsorption energies of -0.13 and -0.23 eV, respectively. Based on Mulliken analysis, we attribute the low stability of CO<sub>2</sub><sup>δ-</sup><sub> </sub>on the Pd (111) surface to a negative charge that accumulates on the surface Pd atoms interacting directly with the CO<sub>2</sub><sup>δ-</sup><sub> </sub>adsorbate. For the reaction of the adsorbed species on the Pd surface, HCOOH hydrogenation to H<sub>2</sub>COOH is predicted to be the rate determining step of the conversion to methanol in all cases, with activation barriers of 1.35, 1.26, and 0.92 eV on Pd (111), (100) and (110) surfaces, respectively.<br></p>

scholarly journals H–Abstraction from Dimethyl Sulfide in the Presence of an Excess of Hydroxyl Radicals. A Quantum Chemical Evaluation of Thermochemical and Kinetic Parameters Unveil an Alternative Pathway to Dimethyl Sulfoxide.

2020 ◽  
Author(s):  
Zoi Salta ◽  
Jacopo Lupi ◽  
Vincenzo Barone ◽  
Oscar Ventura
Keyword(s):  
Dimethyl Sulfoxide ◽  
Hydroxyl Radicals ◽  
Quantum Chemical ◽  
Dimethyl Sulfide ◽  
Computational Study ◽  
Alternative Pathway ◽  
Oxidation Mechanism ◽  
State Theory ◽  
Rate Coefficients ◽  
Reduced Sulfur Compounds

<div> Elucidation of the oxidation mechanism of naturally emitted reduced sulfur compounds, especially dimethyl sulfide, plays a central role in understanding background acid precipitation in the natural environment. Most frequently, theoretical studies of the addition and H-elimination reactions of dimethyl sulfide with hydroxyl radicals are studied considering the presence of oxygen that further reacts with the radicals formed in the initial steps. Although the reaction of intermediate species with additional hydroxyl radicals has been considered as part of the global mechanism of oxidation, few if any attention has been dedicated to the possibility of reactions of the initial radicals with a second •OH molecule. In this work we performed a computational study using quantum-chemical methods, of the mechanism of H-abstraction from dimethyl sulfide under normal atmospheric conditions and in reaction chambers at different O2 partial pressure, including complete absence of oxygen. Additionally, important rate coefficients were computed using canonical and variational transition state theory. The rate coefficient for abstraction affords a 4.72 x 10-12 cm3 molecule1 s-1 value, very close to the most recent experimental one (4.13 x 10-12 cm3 molecule-1 s-1). According to our best results, the initial methyl thiomethyl radical was obtained at -25.2 kcal/mol (experimentally -22.4 kcal/mol), and four important paths were identified on the potential energy surface. From the interplay of thermochemical and kinetic arguments, it was possible to demonstrate that the preferred product of the reaction of dimethyl sulfide with two hydroxyl radicals, is actually dimethyl sulfoxide. </div><div> </div>

Insight into detailed mechanism of the atmospheric reaction of imidogen with hydroxyl: a computational study

2013 ◽  
Vol 25 (1) ◽  
pp. 169-175 ◽  
Author(s):  
Esmail Vessally ◽  
Sattar Ebrahimi ◽  
Moein Goodarzi ◽  
Abdolvahab Seif
Keyword(s):  
Computational Study ◽  
Detailed Mechanism ◽  
Atmospheric Reaction ◽  
Insight Into

Computational Study of HCV p7 Channel: Insight into a New Strategy for HCV Inhibitor Design

2018 ◽  
Vol 11 (2) ◽  
pp. 292-299 ◽  
Author(s):  
Beili Ying ◽  
Shichao Pang ◽  
Junchen Yang ◽  
Yang Zhong ◽  
Jingfang Wang
Keyword(s):  
Computational Study ◽  
Inhibitor Design ◽  
New Strategy ◽  
P7 Channel ◽  
Insight Into

Mechanistic Insight into Construction of Axially Chiral Biaryls via Palladium/Chiral Norbornene Cooperative Catalysis: a DFT-Based Computational Study

2021 ◽  
Author(s):  
Xuexiang Ma ◽  
Aili Feng ◽  
Chengbu Liu ◽  
Dongju Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Cooperative Catalysis ◽  
Mechanistic Insight ◽  
Aryl Bromides ◽  
Axially Chiral ◽  
Insight Into

Density functional theory calculations were performed on a prototype of three-component reactions involving aryl iodides, 2,6-substituted aryl bromides, and acrylates to understand the construction of axially chiral biaryls through the...

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