Proceeding on the riddles of ketene pyrolysis by applying ab initio quantum chemical computational methods in a detailed kinetic modeling study

2020 ◽  
Author(s):  
Heiko Minwegen ◽  
Malte Döntgen ◽  
Yann Fenard ◽  
Philipp Morsch ◽  
Karl Alexander Heufer
Keyword(s):  
Ab Initio ◽  
Computational Methods ◽  
Kinetic Modeling ◽  
Quantum Chemical ◽  
Modeling Study

Ab Initio Quantum Chemical and Kinetic Modeling Study of the Pyrolysis Kinetics of Pyrrole

1999 ◽  
Vol 103 (20) ◽  
pp. 3923-3934 ◽  
Author(s):  
Muhamad Martoprawiro ◽  
George B. Bacskay ◽  
John C. Mackie
Keyword(s):  
Ab Initio ◽  
Kinetic Modeling ◽  
Quantum Chemical ◽  
Pyrolysis Kinetics ◽  
Kinetics Of ◽  
Modeling Study

Pyrolysis of Furan:  Ab Initio Quantum Chemical and Kinetic Modeling Studies

2000 ◽  
Vol 104 (9) ◽  
pp. 1861-1875 ◽  
Author(s):  
Karina Sendt ◽  
George B. Bacskay ◽  
John C. Mackie
Keyword(s):  
Ab Initio ◽  
Kinetic Modeling ◽  
Quantum Chemical ◽  
Modeling Studies

Allene oxidation in jet-stirred reactor : a kinetic modeling study

1990 ◽  
Vol 87 ◽  
pp. 1159-1172 ◽  
Author(s):  
P Dagaut ◽  
M Cathonnet ◽  
B Aboussi ◽  
JC Boettner
Keyword(s):  
Kinetic Modeling ◽  
Stirred Reactor ◽  
Allene Oxidation ◽  
Modeling Study

Kinetic Solvent Effects in Organic Reactions

2017 ◽  
Author(s):  
Belinda Slakman ◽  
Richard West
Keyword(s):  
Solvent Effect ◽  
Reaction Kinetics ◽  
Computational Methods ◽  
High Throughput ◽  
Kinetic Modeling ◽  
Solvent Effects ◽  
Reaction Rates ◽  
Prior Work ◽  
Solvent Phase ◽  
High Throughput Manner

<div> <div> <div> <p>This article reviews prior work studying reaction kinetics in solution, with the goal of using this information to improve detailed kinetic modeling in the solvent phase. Both experimental and computational methods for calculating reaction rates in liquids are reviewed. Previous studies, which used such methods to determine solvent effects, are then analyzed based on reaction family. Many of these studies correlate kinetic solvent effect with one or more solvent parameters or properties of reacting species, but it is not always possible, and investigations are usually done on too few reactions and solvents to truly generalize. From these studies, we present suggestions on how best to use data to generalize solvent effects for many different reaction types in a high throughput manner. </p> </div> </div> </div>

Evaluation of Chemotherapeutic Activity of the Selected Bases’ Analogues of Nucleic Acids Supported by ab initio Various Quantum Chemical Calculations

2020 ◽  
Vol 16 (2) ◽  
pp. 93-103 ◽  
Author(s):  
Piotr Kawczak ◽  
Leszek Bober ◽  
Tomasz Bączek
Keyword(s):  
Biological Activity ◽  
Nucleic Acids ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structural Parameters ◽  
Principal Component ◽  
Polarizable Continuum Model ◽  
Activity Data ◽  
Qsar Models

Background: Pharmacological and physicochemical classification of bases’ selected analogues of nucleic acids is proposed in the study. Objective: Structural parameters received by the PCM (Polarizable Continuum Model) with several types of calculation methods for the structures in vacuo and in the aquatic environment together with the huge set of extra molecular descriptors obtained by the professional software and literature values of biological activity were used to search the relationships. Methods: Principal Component Analysis (PCA) together with Factor Analysis (FA) and Multiple Linear Regressions (MLR) as the types of the chemometric approach based on semi-empirical ab initio molecular modeling studies were performed. Results: The equations with statistically significant descriptors were proposed to demonstrate both the common and differentiating characteristics of the bases' analogues of nucleic acids based on the quantum chemical calculations and biological activity data. Conclusion: The obtained QSAR models can be used for predicting and explaining the activity of studied molecules.

Quantum chemical prediction of 2H-pyran vibration spectrum

1990 ◽  
Vol 55 (1) ◽  
pp. 10-20 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Vibrational Spectrum ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Vibration Spectrum ◽  
Equilibrium Geometry ◽  
Heterocyclic Molecule ◽  
Vibrational Transitions ◽  
Correlation Corrections

Ab initio MO optimalization of the 2H-pyran molecule leads to a defined equilibrium geometry of this so far not identified heterocyclic molecule and to a physical justification of its existence. More advanced nonempirical wavefunctions and temperature corrections indicate that heterocyclic molecule I is energetically less stable than non-cyclic isomers II and III. Wavenumbers of fundamental vibrational transitions of heterocycle I and also known (2E)-2,4-pentadienal (IIIb were calculated using 3-21 G wavefunctions. The vibrational spectrum of compound I is predicted on the basis of correlation corrections.

scholarly journals Experimental and kinetic modeling study of the pyrolysis and oxidation of 1,5-hexadiene: The reactivity of allylic radicals and their role in the formation of aromatics

Fuel ◽  
2017 ◽  
Vol 208 ◽  
pp. 779-790 ◽  
Author(s):  
Florence H. Vermeire ◽  
Ruben De Bruycker ◽  
Olivier Herbinet ◽  
Hans-Heinrich Carstensen ◽  
Frédérique Battin-Leclerc ◽  
...  
Keyword(s):  
Kinetic Modeling ◽  
Modeling Study

Experimental and kinetic modeling study of benzyl alcohol pyrolysis

2021 ◽  
Vol 231 ◽  
pp. 111477
Author(s):  
Jin-Tao Chen ◽  
Zhi-Hao Jin ◽  
Wang Li ◽  
Kai-Ru Jin ◽  
Shu-Bao Song ◽  
...  
Keyword(s):  
Benzyl Alcohol ◽  
Kinetic Modeling ◽  
Modeling Study
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