Insight into the Mechanism and Regioselectivity of Pd(OAc)2-Catalyzed C–O Bond Activation via a β-O Elimination Approach: A Computational Study

2021 ◽  
Author(s):  
Junxia Yang ◽  
Yan Zhang ◽  
Ruyu Zhu ◽  
Ying Xue
Keyword(s):  
Bond Activation ◽  
Computational Study ◽  
Insight Into

Mechanistic insights into the allylic oxidation of aliphatic compounds by tetraamido iron(v) species: A C–H vs. O–H bond activation

2020 ◽  
Vol 44 (44) ◽  
pp. 19103-19112
Author(s):  
Monika ◽  
Azaj Ansari
Keyword(s):  
Comparative Study ◽  
Bond Activation ◽  
Iron Complex ◽  
Catalytic Reactions ◽  
Allylic Oxidation ◽  
Deep Insight ◽  
Aliphatic Compounds ◽  
High Valent ◽  
Insight Into

This work is based on a deep insight into a comparative study of C–H vs. O–H bond activation of allylic compound by the high valent iron complex. Our theoretical findings can help to design catalysts with better efficiency for catalytic reactions.

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>

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...

scholarly journals Indomethacin Increases Quercetin Affinity for Human Serum Albumin: A Combined Experimental and Computational Study and Its Broader Implications

2020 ◽  
Vol 21 (16) ◽  
pp. 5740
Author(s):  
Hrvoje Rimac ◽  
Tana Tandarić ◽  
Robert Vianello ◽  
Mirza Bojić
Keyword(s):  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
Binding Site ◽  
Binding Sites ◽  
Quantum Chemical ◽  
Computational Study ◽  
The Body ◽  
Active Concentration ◽  
Insight Into

Human serum albumin (HSA) is the most abundant carrier protein in the human body. Competition for the same binding site between different ligands can lead to an increased active concentration or a faster elimination of one or both ligands. Indomethacin and quercetin both bind to the binding site located in the IIA subdomain. To determine the nature of the HSA-indomethacin-quercetin interactions, spectrofluorometric, docking, molecular dynamics studies, and quantum chemical calculations were performed. The results show that the indomethacin and quercetin binding sites do not overlap. Moreover, the presence of quercetin does not influence the binding constant and position of indomethacin in the pocket. However, binding of quercetin is much more favorable in the presence of indomethacin, with its position and interactions with HSA significantly changed. These results provide a new insight into drug-drug interactions, which can be important in situations when displacement from HSA or other proteins is undesirable or even desirable. This principle could also be used to deliberately prolong or shorten the xenobiotics’ half-life in the body, depending on the desired outcomes.

Mechanistic Insight into Palladium-Catalyzed Carbocyclization-Functionalization of Bisallene: A Computational Study

ChemCatChem ◽  
2019 ◽  
Vol 11 (4) ◽  
pp. 1228-1237 ◽  
Author(s):  
Jing Zhang ◽  
Chunhui Shan ◽  
Kang Lv ◽  
Lei Zhu ◽  
Yuanyuan Li ◽  
...  
Keyword(s):  
Computational Study ◽  
Mechanistic Insight ◽  
Palladium Catalyzed ◽  
Insight Into

Computational Study of Inclusion Burst via the Proton Sponge Hypothesis

2010 ◽  
Author(s):  
Eric Freeman ◽  
Lisa Mauck Weiland ◽  
Wilson S. Meng
Keyword(s):  
Computational Study ◽  
Burst Release ◽  
System Of Equations ◽  
Biological Applications ◽  
Proton Sponge ◽  
System Of Differential Equations ◽  
Governing Equations ◽  
Stiff System ◽  
Broad Array ◽  
Insight Into

Biological proteins embedded in either a biological or an engineered membrane will actively maintain electrochemical balance across that membrane through transport of fluid and charge. While membrane studies are often planar, in nature they typically take the form of inclusions (∼spherical). Study and ultimately manipulation of the protein transporter types and density, and interior/exterior states of these inclusions lend insight into burst mechanisms appropriate to a broad array of engineering and biological applications, such as intracellular burst release of a vaccine. To explore these phenomena the governing equations of each transporter, as well as the membrane state are established. The result is a model requiring the simultaneous solution of a stiff system of differential equations. Presented is the computational solution of this system of equations for a specific burst scenario — the hypothesis that a proton sponge may be employed to expedite intracellular burst release of a DNA vaccine is explored.

Ligand effects on electronic structure and bonding in U(iii) coordination complexes: a combined MCD, EPR and computational study

2020 ◽  
Vol 49 (41) ◽  
pp. 14401-14410
Author(s):  
Nikki J. Wolford ◽  
Xiaojuan Yu ◽  
Suzanne C. Bart ◽  
Jochen Autschbach ◽  
Michael L. Neidig
Keyword(s):  
Electronic Structure ◽  
Computational Study ◽  
Coordination Complexes ◽  
Ligand Effects ◽  
Structure And Bonding ◽  
Insight Into

Spectroscopy and theory enable broader insight into electronic structure and bonding in U(iii) coordination complexes, focusing on systems with Tp* ligands.

Sign in / Sign up

Export Citation Format

Share Document