Products and mechanism of thermal decomposition of chlorpyrifos under inert and oxidative conditions

2020 ◽  
Vol 22 (10) ◽  
pp. 2084-2094
Author(s):  
Nathan H. Weber ◽  
Sebastian P. Stockenhuber ◽  
Emad Benhelal ◽  
Charles C. Grimison ◽  
John A. Lucas ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Flow Reactor ◽  
Mechanism Of Thermal Decomposition

A flow reactor study and quantum chemical calculations that report the products detected under inert and oxidative conditions from the decomposition of chlorpyrifos.

Preparation, crystal structure, thermal decomposition, quantum chemical calculations on [K(ZTO)⋅H2O]∞ and its ligand ZTO

2013 ◽  
Vol 1036 ◽  
pp. 521-527 ◽  
Author(s):  
Cong Ma ◽  
Jie Huang ◽  
Hai-Xia Ma ◽  
Kang-Zhen Xu ◽  
Xing-Qiang Lv ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Thermal Decomposition ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical

Quantum-Chemical Calculations of the Primary Reactions of Thermal Decomposition of Cyclopentadienone

2018 ◽  
Vol 54 (1) ◽  
pp. 9-15 ◽  
Author(s):  
A. R. Ghildina ◽  
A. M. Mebel ◽  
I. A. Medvedkov ◽  
V. N. Azyazov
Keyword(s):  
Thermal Decomposition ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Primary Reactions

scholarly journals Alternative mechanisms of the primary act of gas-phase monomolecular thermal decomposition of N-methyl-N’-methoxydiazene-N-oxide according to the data of quantum chemical calculations

2021 ◽  
Vol 2052 (1) ◽  
pp. 012030
Author(s):  
E V Nikolaeva ◽  
G M Khrapkovskii ◽  
I V Aristov ◽  
D L Egorov ◽  
A G Shamov
Keyword(s):  
Thermal Decomposition ◽  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Thermal Destruction ◽  
Reaction Products ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Basic Functions

Abstract The mechanisms of the primary act of thermal decomposition of the simplest representative of the series of alkoxy-NNO-azoxy compounds – N-methyl-N’-methoxydiazene-N- oxide are studied using quantum-chemical density functional methods PBE, B3LYP, wB97XD with different sets of basic functions, as well as the composite G4 method. It is shown that the most probable channel of its thermal destruction, leading to the formation of experimentally observed reaction products, is isomerization because of rotation of the OCH3 group around the NO bond with the subsequent transfer of the CH3 group between oxygen atoms. In this case, the transfer of the CH3 group is the limiting reaction of the thermal decomposition of N-methyl-N’-methoxydiazene-N-oxide as a whole.

scholarly journals Falloff curves and mechanism of thermal decomposition of CF3I in shock waves

2019 ◽  
Vol 21 (43) ◽  
pp. 23893-23899 ◽  
Author(s):  
C. J. Cobos ◽  
L. Sölter ◽  
E. Tellbach ◽  
J. Troe
Keyword(s):  
Thermal Decomposition ◽  
Quantum Chemical ◽  
Chemical Characterization ◽  
Experimental Information ◽  
Rate Theory ◽  
Unimolecular Dissociation ◽  
Collisional Energy ◽  
Mechanism Of Thermal Decomposition ◽  
Collisional Energy Transfer

The falloff curves of the unimolecular dissociation CF3I (+Ar) → CF3 + I (+Ar) are modelled by combining quantum-chemical characterization of the potential for the reaction, unimolecular rate theory, and experimental information on collisional energy transfer.

scholarly journals Thermal Decomposition of NCN: Shock-Tube Study, Quantum Chemical Calculations, and Master-Equation Modeling

2015 ◽  
Vol 119 (28) ◽  
pp. 7838-7846 ◽  
Author(s):  
Anna Busch ◽  
Núria González-García ◽  
György Lendvay ◽  
Matthias Olzmann
Keyword(s):  
Thermal Decomposition ◽  
Shock Tube ◽  
Master Equation ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Equation Modeling ◽  
Tube Study

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

2020 ◽  
Author(s):  
Tsuyoshi Mita ◽  
Yu Harabuchi ◽  
Satoshi Maeda
Keyword(s):  
Quantum Chemical Calculations ◽  
Experimental Verification ◽  
Quantum Chemical ◽  
Synthesis Method ◽  
Target Product ◽  
Systematic Exploration ◽  
Hands On ◽  
Retrosynthetic Analysis ◽  
Synthetic Routes ◽  
Verification Process

The systematic exploration of synthetic pathways to afford a desired product through quantum chemical calculations remains a considerable challenge. In 2013, Maeda et al. introduced ‘quantum chemistry aided retrosynthetic analysis’ (QCaRA), which uses quantum chemical calculations to search systematically for decomposition paths of the target product and propose a synthesis method. However, until now, no new reactions suggested by QCaRA have been reported to lead to experimental discoveries. Using a difluoroglycine derivative as a target, this study investigated the ability of QCaRA to suggest various synthetic paths to the target without relying on previous data or the knowledge and experience of chemists. Furthermore, experimental verification of the seemingly most promising path led to the discovery of a synthesis method for the difluoroglycine derivative. The extent of the hands-on expertise of chemists required during the verification process was also evaluated. These insights are expected to advance the applicability of QCaRA to the discovery of viable experimental synthetic routes.

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

2020 ◽  
Author(s):  
Tsuyoshi Mita ◽  
Yu Harabuchi ◽  
Satoshi Maeda
Keyword(s):  
Quantum Chemical Calculations ◽  
Experimental Verification ◽  
Quantum Chemical ◽  
Synthesis Method ◽  
Target Product ◽  
Systematic Exploration ◽  
Hands On ◽  
Retrosynthetic Analysis ◽  
Synthetic Routes ◽  
Verification Process

The systematic exploration of synthetic pathways to afford a desired product through quantum chemical calculations remains a considerable challenge. In 2013, Maeda et al. introduced ‘quantum chemistry aided retrosynthetic analysis’ (QCaRA), which uses quantum chemical calculations to search systematically for decomposition paths of the target product and propose a synthesis method. However, until now, no new reactions suggested by QCaRA have been reported to lead to experimental discoveries. Using a difluoroglycine derivative as a target, this study investigated the ability of QCaRA to suggest various synthetic paths to the target without relying on previous data or the knowledge and experience of chemists. Furthermore, experimental verification of the seemingly most promising path led to the discovery of a synthesis method for the difluoroglycine derivative. The extent of the hands-on expertise of chemists required during the verification process was also evaluated. These insights are expected to advance the applicability of QCaRA to the discovery of viable experimental synthetic routes.

The Nature of Chemisorbed CO2 in Zeolite A

2019 ◽  
Author(s):  
Przemyslaw Rzepka ◽  
Zoltán Bacsik ◽  
Andrew J. Pell ◽  
Niklas Hedin ◽  
Aleksander Jaworski
Keyword(s):  
Solid State ◽  
Ir Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Surface Coverage ◽  
Gas Mixtures ◽  
Mas Nmr ◽  
Significant Fraction ◽  
Zeolite A

Formation of CO<sub>3</sub><sup>2-</sup> and HCO<sub>3</sub><sup>-</sup> species without participation of the framework oxygen atoms upon chemisorption of CO<sub>2</sub> in zeolite |Na<sub>12</sub>|-A is revealed. The transfer of O and H atoms is very likely to have proceeded via the involvement of residual H<sub>2</sub>O or acid groups. A combined study by solid-state <sup>13</sup>C MAS NMR, quantum chemical calculations, and <i>in situ</i> IR spectroscopy showed that the chemisorption mainly occurred by the formation of HCO<sub>3</sub><sup>-</sup>. However, at a low surface coverage of physisorbed and acidic CO<sub>2</sub>, a significant fraction of the HCO<sub>3</sub><sup>-</sup> was deprotonated and transformed into CO<sub>3</sub><sup>2-</sup>. We expect that similar chemisorption of CO<sub>2</sub> would occur for low-silica zeolites and other basic silicates of interest for the capture of CO<sub>2</sub> from gas mixtures.

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