scholarly journals Isomerization of cyanopropyne in solid argon

2019 ◽  
Vol 21 (25) ◽  
pp. 13668-13678 ◽  
Author(s):  
Thomas Custer ◽  
Urszula Szczepaniak ◽  
Marcin Gronowski ◽  
Nathalie Piétri ◽  
Isabelle Couturier-Tamburelli ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Uv Photolysis ◽  
Simple Molecule ◽  
Solid Argon

Cyanopropyne, CH3–CC–CN, is a simple molecule whose photochemistry we have explored. UV photolysis of this molecule in an Ar matrix was performed and quantum chemical calculations used to better understand photoproduct production.

UV photolysis of tetrachloro-p-benzoquinone (TCBQ) in aqueous solution: Mechanistic insight from quantum chemical calculations

2019 ◽  
Vol 361 ◽  
pp. 812-819 ◽  
Author(s):  
Jia Gu ◽  
Ling Yang ◽  
Jin Jiang ◽  
Jun Ma ◽  
Yang Song ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Uv Photolysis ◽  
Mechanistic Insight

Reactions of Laser-Ablated U Atoms with HCN: Infrared Spectra in Solid Argon and Quantum Chemical Calculations for HUNC

2015 ◽  
Vol 2015 (18) ◽  
pp. 2974-2981 ◽  
Author(s):  
Yu Gong ◽  
Han-Gook Cho ◽  
Lester Andrews
Keyword(s):  
Quantum Chemical Calculations ◽  
Infrared Spectra ◽  
Quantum Chemical ◽  
Solid Argon

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.

Mechanistic Investigation of Rh(I)-Catalyzed Asymmetric Suzuki-Miyaura Coupling with Racemic Allyl Halides

2019 ◽  
Author(s):  
Lucy van Dijk ◽  
Ruchuta Ardkhean ◽  
Mireia Sidera ◽  
Sedef Karabiyikoglu ◽  
Özlem Sari ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Experimental Studies ◽  
Mechanistic Investigation ◽  
Allyl Halides

A mechanism for Rh(I)-catalyzed asymmetric Suzuki-Miyaura coupling with racemic allyl halides is proposed based on a combination of experimental studies and quantum chemical calculations. <br>

ELECTRONIC STRUCTURE AND QUANTUM-CHEMICAL CALCULATIONS OF VINYL ESTERS OF PHENOLS

2020 ◽  
pp. 46-51
Author(s):  
S. K. Nazarov ◽  
B. B. Olimov ◽  
V. N. Akhmedov
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Vinyl Esters
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