Reactivity of Metal Carbenes with Olefins: Theoretical Insights on the Carbene Electronic Structure and Cyclopropanation Reaction Mechanism

2018 ◽  
Vol 122 (6) ◽  
pp. 1702-1712 ◽  
Author(s):  
E. de Brito Sá ◽  
A. Rimola ◽  
L. Rodríguez-Santiago ◽  
M. Sodupe ◽  
X. Solans-Monfort
Keyword(s):  
Electronic Structure ◽  
Reaction Mechanism ◽  
Metal Carbenes

scholarly journals Study of Interaction between Tigecycline and Sulbactam

2019 ◽  
pp. 1-9
Author(s):  
Hakan Sezgin Sayiner ◽  
Fatma Genç ◽  
Fatma Kandemirli
Keyword(s):  
Electronic Structure ◽  
Reaction Mechanism ◽  
Peripheral Neuropathy ◽  
Drug Interactions ◽  
Reaction Mechanisms ◽  
Bond Formation ◽  
Therapeutic Drug ◽  
Energetic Condition ◽  
Biochemical Systems ◽  
Semi Empirical

Drug interactions can have desired, reduced or unwanted effects. The probability of interactions increases with the number of drugs taken. Side effects or therapeutic drug interactions can increase or decrease the effects of one or two drugs. Failure may result from clinically meaningful interactions. Clinicians rarely use foreseeable drug-drug interactions to produce the desired therapeutic effect. For example, when we consider two drugs each causing, peripheral neuropathy increases the likelihood of neuropathy occurrence. In this study geometry optimizations of tigecycline and sulbactam drugs and their combination have been carried out with the evaluation of B3LYP/6-311G (d, p), B3LYP/6-311G (2d, 2p) levels, and the reaction mechanism at semi empirical PM6, which was parameterized for biochemical systems and B3LYP/6-311G (d,p) levels. The main objective of the study is to understand the interaction ofsulbactam with tigecycline, to describe energetic condition of bond formation and electronic structure (orders of the broken and formed bonds). The reaction mechanisms of sulbactam with tigecycline have been studied as stepwise and concerted mechanisms using semi-empircal PM6 and B3LYP/6-311G (d,p) levels.

CO2 conversion to methanol on Cu(i) oxide nanolayers and clusters: an electronic structure insight into the reaction mechanism

2015 ◽  
Vol 17 (16) ◽  
pp. 11088-11094 ◽  
Author(s):  
Ellie L. Uzunova ◽  
Nicola Seriani ◽  
Hans Mikosch
Keyword(s):  
Electronic Structure ◽  
Reaction Mechanism ◽  
Formic Acid ◽  
Co2 Conversion ◽  
Insight Into

The CO2 hydrogenation to methanol using dissociated water as the hydrogen source proceeds via stable carboxyl, formic acid and formaldehyde intermediates.

Propene oxidation catalysis and electronic structure of M55 particles (M = Pd or Rh): differences and similarities between Pd55 and Rh55

2020 ◽  
Vol 22 (21) ◽  
pp. 11783-11796
Author(s):  
Bo Zhu ◽  
Masahiro Ehara ◽  
Shigeyoshi Sakaki
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Valence Band ◽  
Theoretical Study ◽  
Oxidation Catalysis ◽  
Propene Oxidation ◽  
Key Factor

This theoretical study elucidated the reaction mechanism of propene oxidation on Pd55 and Rh55 particles and disclosed that d valence band-top energy is a key factor in determining the catalytic activity.

Electronic structure and chemical conversions of peroxides. II. Mindo/3 calculations of reaction mechanism in noncatalytic epoxidation of olefins by hydroperoxides

1983 ◽  
Vol 23 (6) ◽  
pp. 830-837
Author(s):  
V. N. Kokorev ◽  
N. N. Vyshinskii ◽  
V. P. Maslennikov ◽  
I. A. Abronin ◽  
G. M Zhidomirov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Reaction Mechanism ◽  
Epoxidation Of Olefins

scholarly journals Elucidating the alkaline oxygen evolution reaction mechanism on platinum

2017 ◽  
Vol 5 (23) ◽  
pp. 11634-11643 ◽  
Author(s):  
M. Favaro ◽  
C. Valero-Vidal ◽  
J. Eichhorn ◽  
F. M. Toma ◽  
P. N. Ross ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Reaction Mechanism ◽  
Surface Chemistry ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Energy Production ◽  
Sustainable Energy ◽  
Liquid Interface ◽  
Solid Liquid Interface ◽  
Solid Liquid

Understanding the interplay between surface chemistry, electronic structure, and reaction mechanism of the catalyst at the electrified solid/liquid interface will enable the design of more efficient materials systems for sustainable energy production.

scholarly journals A Short Perspective on Electrochemical CO2 Reduction to CO

2020 ◽  
Vol 74 (6) ◽  
pp. 478-482
Author(s):  
Maxime Tarrago ◽  
Shengfa Ye
Keyword(s):  
Electronic Structure ◽  
Reaction Mechanism ◽  
Catalytic System ◽  
Co2 Reduction ◽  
Short Review ◽  
Product Selectivity ◽  
Electrochemical Co2 Reduction ◽  
Co Reduction

This short review summarizes examples of many homogeneous non-noble catalysts for CO2-to-CO reduction and compares their feasible mechanisms. The focus is to show that elucidating the electronic structure of the catalytic system likely provides better understanding of the reaction mechanism and product selectivity.

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