Reactions of 1-Naphthyl Radicals with Acetylene. Single-Pulse Shock Tube Experiments and Quantum Chemical Calculations. Differences and Similarities in the Reaction with Ethylene

2009 ◽  
Vol 113 (39) ◽  
pp. 10446-10451 ◽  
Author(s):  
Assa Lifshitz ◽  
Carmen Tamburu ◽  
Faina Dubnikova
Keyword(s):  
Shock Tube ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Single Pulse

Thermal Reactions of Benzoxazole. Single Pulse Shock Tube Experiments and Quantum Chemical Calculations

2006 ◽  
Vol 110 (13) ◽  
pp. 4607-4613 ◽  
Author(s):  
Assa Lifshitz ◽  
Carmen Tamburu ◽  
Aya Suslensky ◽  
Faina Dubnikova
Keyword(s):  
Shock Tube ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Single Pulse ◽  
Thermal Reactions

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

Decomposition and Isomerization of 1,2-Benzisoxazole:  Single-Pulse Shock-Tube Experiments, Quantum Chemical and Transition-State Theory Calculations

2006 ◽  
Vol 110 (41) ◽  
pp. 11677-11683 ◽  
Author(s):  
Assa Lifshitz ◽  
Carmen Tamburu ◽  
Aya Suslensky ◽  
Faina Dubnikova
Keyword(s):  
Transition State ◽  
Shock Tube ◽  
Quantum Chemical ◽  
Transition State Theory ◽  
Single Pulse ◽  
State Theory

Pyrolysis of methane in a single pulse shock tube

1972 ◽  
Vol 22 (3) ◽  
pp. 303-317 ◽  
Author(s):  
D. H. Napier ◽  
N. Subrahmanyam
Keyword(s):  
Shock Tube ◽  
Single Pulse

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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