A Quantum Chemical View on the Mechanism of the Ta+-Mediated Coupling of Carbon Dioxide with Methane

1998 ◽  
Vol 17 (11) ◽  
pp. 2344-2351 ◽  
Author(s):  
Nadja Sändig ◽  
Wolfram Koch
Keyword(s):  
Carbon Dioxide ◽  
Quantum Chemical

Characterizing hydrogen and tetrel bonds in clusters of CO2 with carboxylic acids.

2021 ◽  
Author(s):  
Weixing Li ◽  
Sonia Melandri ◽  
Luca Evangelisti ◽  
Camilla Calabrese ◽  
Annalisa Vigorito ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Carboxylic Acids ◽  
Quantum Chemical ◽  
Microwave Spectrum ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
Tetrel Bonds

The interaction between carbon dioxide and planar carboxylic acids has been investigated through the analysis of the microwave spectrum of the acrylic acid·CO2 complex and quantum chemical modeling of the...

Quantum Chemical Study of the Carbon Dioxide-Philicity of Surfactants: Effects of Tail Functionalization

Langmuir ◽  
2020 ◽  
Vol 36 (50) ◽  
pp. 15352-15361
Author(s):  
Yingnan Zhang ◽  
Jiawei Li ◽  
Zhipeng Yin ◽  
Jun Zhang ◽  
Wenyue Guo ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

Diffusion and interactions of carbon dioxide and oxygen in the vicinity of the active site of Rubisco: Molecular dynamics and quantum chemical studies

2012 ◽  
Vol 137 (14) ◽  
pp. 145103 ◽  
Author(s):  
Morad M. El-Hendawy ◽  
José-Antonio Garate ◽  
Niall J. English ◽  
Stephen O’Reilly ◽  
Damian A. Mooney
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Active Site ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies

scholarly journals Quantum Chemical Study of Supercritical Carbon Dioxide Effects on Combustion Kinetics

2017 ◽  
Vol 121 (19) ◽  
pp. 3728-3735 ◽  
Author(s):  
Artëm E. Masunov ◽  
Elizabeth E. Wait ◽  
Arseniy A. Atlanov ◽  
Subith S. Vasu
Keyword(s):  
Carbon Dioxide ◽  
Supercritical Carbon Dioxide ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Combustion Kinetics ◽  
Supercritical Carbon

Reaction mechanisms of aqueous monoethanolamine with carbon dioxide: a combined quantum chemical and molecular dynamics study

2015 ◽  
Vol 17 (2) ◽  
pp. 831-839 ◽  
Author(s):  
Gyeong S. Hwang ◽  
Haley M. Stowe ◽  
Eunsu Paek ◽  
Dhivya Manogaran
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Reaction Mechanisms ◽  
Quantum Chemical ◽  
Critical Role ◽  
Regeneration Processes

This study highlights the critical role of H2O molecules, particularly their availability and arrangement around zwitterionic intermediates, in the progression of competing CO2 capture and MEA regeneration processes.

scholarly journals Structural and stereoelectronic insights into oxygenase-catalyzed formation of ethylene from 2-oxoglutarate

2017 ◽  
Vol 114 (18) ◽  
pp. 4667-4672 ◽  
Author(s):  
Zhihong Zhang ◽  
Tristan J. Smart ◽  
Hwanho Choi ◽  
Florence Hardy ◽  
Christopher T. Lohans ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Carboxylic Acid ◽  
Pseudomonas Syringae ◽  
Ethylene Production ◽  
Quantum Chemical ◽  
High Energy ◽  
Acid Oxidase ◽  
Biochemical Studies ◽  
Chemical Studies ◽  
Quantum Chemical Studies

Ethylene is important in industry and biological signaling. In plants, ethylene is produced by oxidation of 1-aminocyclopropane-1-carboxylic acid, as catalyzed by 1-aminocyclopropane-1-carboxylic acid oxidase. Bacteria catalyze ethylene production, but via the four-electron oxidation of 2-oxoglutarate to give ethylene in an arginine-dependent reaction. Crystallographic and biochemical studies on the Pseudomonas syringae ethylene-forming enzyme reveal a branched mechanism. In one branch, an apparently typical 2-oxoglutarate oxygenase reaction to give succinate, carbon dioxide, and sometimes pyrroline-5-carboxylate occurs. Alternatively, Grob-type oxidative fragmentation of a 2-oxoglutarate–derived intermediate occurs to give ethylene and carbon dioxide. Crystallographic and quantum chemical studies reveal that fragmentation to give ethylene is promoted by binding of l-arginine in a nonoxidized conformation and of 2-oxoglutarate in an unprecedented high-energy conformation that favors ethylene, relative to succinate formation.

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