scholarly journals Insight into the computational modeling and reaction mechanism of the catalytic cycle of benzyl-dichalcogenide compounds in capture and release of carbon dioxide

2022 ◽  
Vol 517 ◽  
pp. 112045
Author(s):  
Mohammad Vakili ◽  
Ramesh Kheirabadi
Keyword(s):  
Carbon Dioxide ◽  
Reaction Mechanism ◽  
Computational Modeling ◽  
Catalytic Cycle ◽  
Capture And Release ◽  
Insight Into

scholarly journals Exploring the full catalytic cycle of rhodium(i)–BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation

2017 ◽  
Vol 8 (6) ◽  
pp. 4475-4488 ◽  
Author(s):  
Takayoshi Yoshimura ◽  
Satoshi Maeda ◽  
Tetsuya Taketsugu ◽  
Masaya Sawamura ◽  
Keiji Morokuma ◽  
...  
Keyword(s):  
Graph Theory ◽  
Reaction Mechanism ◽  
Catalytic Cycle ◽  
Theory Approach ◽  
Allylic Amines ◽  
Reaction Route ◽  
Reaction Method ◽  
Mapping Strategy ◽  
Global Reaction ◽  
Induced Reaction

The reaction mechanism of the cationic rhodium(i)–BINAP complex catalysed isomerisation of allylic amines was explored using the artificial force induced reaction method with the global reaction route mapping strategy.

An atomic-level insight into the basic mechanism responsible for the enhancement of the catalytic oxidation of carbon monoxide on a Cu/CeO2 surface

2017 ◽  
Vol 19 (5) ◽  
pp. 3498-3505 ◽  
Author(s):  
Kenichi Koizumi ◽  
Katsuyuki Nobusada ◽  
Mauro Boero
Keyword(s):  
Carbon Monoxide ◽  
Reaction Mechanism ◽  
Catalytic Oxidation ◽  
Morphological Changes ◽  
Basic Mechanism ◽  
Atomic Level ◽  
Insight Into ◽  
Oxidation Of Carbon Monoxide

Reaction mechanism of CO molecules onto a Cu/CeO2 surface and morphological changes.

The crystal structure of human mitochondrial 3-ketoacyl-CoA thiolase (T1): insight into the reaction mechanism of its thiolase and thioesterase activities

2014 ◽  
Vol 70 (12) ◽  
pp. 3212-3225 ◽  
Author(s):  
Tiila-Riikka Kiema ◽  
Rajesh K. Harijan ◽  
Malgorzata Strozyk ◽  
Toshiyuki Fukao ◽  
Stefan E. H. Alexson ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Reaction Mechanism ◽  
Active Site ◽  
Quaternary Structure ◽  
Fatty Acyl ◽  
Physiological Importance ◽  
Loop Domain ◽  
Solution Studies ◽  
Hydrolysis Of ◽  
Insight Into

Crystal structures of human mitochondrial 3-ketoacyl-CoA thiolase (hT1) in the apo form and in complex with CoA have been determined at 2.0 Å resolution. The structures confirm the tetrameric quaternary structure of this degradative thiolase. The active site is surprisingly similar to the active site of theZoogloea ramigerabiosynthetic tetrameric thiolase (PDB entries 1dm3 and 1m1o) and different from the active site of the peroxisomal dimeric degradative thiolase (PDB entries 1afw and 2iik). A cavity analysis suggests a mode of binding for the fatty-acyl tail in a tunnel lined by the Nβ2–Nα2 loop of the adjacent subunit and the Lα1 helix of the loop domain. Soaking of the apo hT1 crystals with octanoyl-CoA resulted in a crystal structure in complex with CoA owing to the intrinsic acyl-CoA thioesterase activity of hT1. Solution studies confirm that hT1 has low acyl-CoA thioesterase activity for fatty acyl-CoA substrates. The fastest rate is observed for the hydrolysis of butyryl-CoA. It is also shown that T1 has significant biosynthetic thiolase activity, which is predicted to be of physiological importance.

Iodosobenzene-Mediated α-Acyloxylation of 1,3-Dicarbonyl Compounds with Carboxylic Acids and Insight into the Reaction Mechanism

2018 ◽  
Vol 83 (5) ◽  
pp. 2904-2911 ◽  
Author(s):  
Chitturi Bhujanga Rao ◽  
Jingwen Yuan ◽  
Qian Zhang ◽  
Rui Zhang ◽  
Ning Zhang ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Carboxylic Acids ◽  
Dicarbonyl Compounds ◽  
Insight Into

A new and different insight into the promotion mechanisms of Ga for the hydrogenation of carbon dioxide to methanol over a Ga-doped Ni(211) bimetallic catalyst

Nanoscale ◽  
2019 ◽  
Vol 11 (20) ◽  
pp. 9969-9979 ◽  
Author(s):  
Qingli Tang ◽  
Wenchao Ji ◽  
Christopher K. Russell ◽  
Yulong Zhang ◽  
Maohong Fan ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Bimetallic Catalyst ◽  
The Future ◽  
Hydrogenation Of Carbon Dioxide ◽  
Insight Into ◽  
Hydrogenation Of Co

The hydrogenation of CO2 to CH3OH is one of the most promising technologies for the utilization of captured CO2 in the future.

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