scholarly journals The reaction mechanism of the azide–alkyne Huisgen cycloaddition

2019 ◽  
Vol 21 (35) ◽  
pp. 19281-19287 ◽  
Author(s):  
Martina Danese ◽  
Marta Bon ◽  
GiovanniMaria Piccini ◽  
Daniele Passerone
Keyword(s):  
Reaction Mechanism ◽  
Computational Methods ◽  
Free Energies

By means of computational methods to sample reaction free energies, this paper provides novel insights into the Huisgen cycloaddition mechanism.

Uncovering the reaction mechanism initiating the nucleation of lead sulfide quantum dots in a hines synthesis

2018 ◽  
Vol 6 (20) ◽  
pp. 9402-9410 ◽  
Author(s):  
James M. Stevenson ◽  
Andrew W. Ruttinger ◽  
Paulette Clancy
Keyword(s):  
Quantum Dots ◽  
Reaction Mechanism ◽  
Quantum Dot ◽  
Computational Methods ◽  
Lead Sulfide ◽  
Lead Sulfide Quantum Dots

Using computational methods we discover a favorable synthesis pathway towards better control and understanding of quantum dot nucleation for photovoltaics.

scholarly journals THEORETICAL STUDY ON THE REACTION MECHANISM OF CO2 FORMATION FROM ACYLOXY RADICALS

2018 ◽  
Vol 55 (6A) ◽  
pp. 105
Author(s):  
Nguyen Thi Minh Hue
Keyword(s):  
Reaction Mechanism ◽  
Density Functional ◽  
Basis Sets ◽  
Free Energies ◽  
Combustion Chemistry ◽  
Functional Theory ◽  
Mechanism Of Decomposition ◽  
Energy Profiles ◽  
The Density Functional Theory ◽  
Experimental Values

The decomposition mechanism of acyloxy radicals has been studied by the Density Functional Theory (DFT) using B3LYP functional in conjunction with the 6-311++G(d,p) and 6-311++G(3df,2p) basis sets. The potential energy profiles for reaction systems were generally established. Calculated results indicate that the formation of products including hydrocarbon radicals and CO2 molecule is energetically favored. The rate of decomposition increases with the number of carbon in non-cyclic saturated acyloxy radicals. Calculated enthalpies and Gibbs free energies of reactions well agree with experimental values. This study is a contribution to the understanding of the reaction mechanism of decomposition of acyloxy radicals in atmosphere and combustion chemistry. 

scholarly journals Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods

2018 ◽  
Vol 57 (24) ◽  
pp. 15289-15298 ◽  
Author(s):  
Geng Dong ◽  
Quan Manh Phung ◽  
Kristine Pierloot ◽  
Ulf Ryde
Keyword(s):  
Reaction Mechanism ◽  
Computational Methods

scholarly journals Evaluating the use of absolute binding free energy in the fragment optimization process.

2022 ◽  
Author(s):  
Irfan Alibay ◽  
Aniket Mangakar ◽  
Daniel Seeliger ◽  
Philip Biggin
Keyword(s):  
Free Energy ◽  
Computational Methods ◽  
Binding Free Energy ◽  
Optimization Process ◽  
Energy Estimates ◽  
Free Energies ◽  
Chemical Modifications ◽  
The Right ◽  
Absolute Binding Free Energy ◽  
Binding Free Energies

Key to the fragment optimization process is the need to accurately capture the changes in affinity that are associated with a given set of chemical modifications. Due to the weakly binding nature of fragments, this has proven to be a challenging task, despite recent advancements in leveraging experimental and computational methods. In this work, we evaluate the use of Absolute Binding Free Energy (ABFE) calculations in guiding fragment optimization decisions, retrospectively calculating binding free energies for 59 ligands across 4 fragment elaboration campaigns. We first demonstrate that ABFEs can be used to accurately rank fragment-sized binders with an overall Spearman’s r of 0.89 and a Kendall τ of 0.67, although often deviating from experiment in absolute free energy values with an RMSE of 2.75 kcal/mol. We then also show that in several cases, retrospective fragment optimization decisions can be supported by the ABFE calculations. Cases that were not supported were often limited by large uncertainties in the free energy estimates, however generally the right direction in ΔΔG is still observed. Comparing against cheaper endpoint methods, namely Nwat-MM/GBSA, we find that ABFEs offer better outcomes in ranking binders, improving correlation metrics, although a similar confidence in retrospective synthetic decisions is achieved. Our results indicate that ABFE calculations are currently at the level of accuracy that can be usefully employed to gauge which fragment elaborations are likely to offer the best gains in affinity.

Influence of the Polarity of the Medium on the Alkaline Hydrolysis of n-Butyl Acetate in Hydroalcoholic Mixtures

1977 ◽  
Vol 32 (5) ◽  
pp. 496-500
Author(s):  
M. S. Celdrán ◽  
M. V. Ramón ◽  
P. Martínez
Keyword(s):  
Reaction Mechanism ◽  
Alkaline Hydrolysis ◽  
Rate Constants ◽  
Butyl Acetate ◽  
Activation Energies ◽  
Free Energies ◽  
Kinetics Of ◽  
Hydrolysis Of

Abstract The kinetics of the alkaline hydrolysis of n-butyl acetate have been studied in water and in hydroalcoholic mixtures. The rate constants, activation energies, frequency factors, entropies, Gibbs free energies and enthalpies of activation have been determined. The radii of the activated com­ plexes have been calculated and related to their degree of solvation. A possible reaction mechanism is formulated.

Reaction mechanism of lysyl oxidase-like 2 (LOXL2) studied by computational methods

2020 ◽  
Vol 211 ◽  
pp. 111204
Author(s):  
Geng Dong ◽  
Li-Rui Lin ◽  
Li-Yan Xu ◽  
En-Min Li
Keyword(s):  
Reaction Mechanism ◽  
Computational Methods ◽  
Lysyl Oxidase

scholarly journals Synthesis of new series of Pyrazoline, and study their Kinetics and Reaction Mechanism

2019 ◽  
Vol 7 (2) ◽  
pp. 5-13
Author(s):  
Kosrat N. Kaka ◽  
Salam G. Taher ◽  
Wali M. Hamad ◽  
Aram H. Ibrahim
Keyword(s):  
Free Energy ◽  
Reaction Mechanism ◽  
Thermodynamic Parameters ◽  
Compensation Effect ◽  
New Products ◽  
Order Reaction ◽  
Membered Ring ◽  
Free Energies ◽  
First Order ◽  
Kinetics Of

A new series of novel pyrazoline compounds were synthesized by addition of thiosemicarbazide to the 2,6-dibenzylidenecyclohexanone (Chalcone) and its para substituted derivatives. This study was conducted for four purposes. Firstly, a series of five membered ring pyrazoline compounds were synthesized and the structure of all new products obtained are supported by spectral data (1H-NMR, 13CNMR, IR and UV-Vis.), and the effect of substituents were studied. Secondly, the reaction kinetics of the new synthesized compounds were studied to investigate the reaction mechanism pathway and order of the reaction; it was found that, the reaction undergoes via Claisen route of mechanism with first-order reaction. Thirdly, the thermodynamics of the reaction were studied, the rate of the reaction, Arrhenius parameters (A), and thermodynamic parameters for activation includes (free energies (Ea), entropies (ΔS#), and Gibbs free energy (ΔG#) were estimated. Finally, the compensation effect was also studied, and found the same pathway for all of the synthesized pyrazoline compounds.

Structural isomers of saligenin-based β2-agonists: synthesis and insight into the reaction mechanism

2020 ◽  
Vol 18 (47) ◽  
pp. 9675-9688
Author(s):  
Anamarija Knežević ◽  
Jurica Novak ◽  
Anita Bosak ◽  
Marijana Vinković
Keyword(s):  
Reaction Mechanism ◽  
Computational Methods ◽  
Structural Isomers ◽  
Insight Into ◽  
Β2 Agonists

The unexpected emergence of β-aryl-β-aminoethanol isomers in the reaction between aromatic β-halohydrin and amines was analyzed by experimental and computational methods.

Sign in / Sign up

Export Citation Format

Share Document