Exploring the reaction mechanism of a cationic terminal iridium methylene complex with ethyl diazoacetate, a Lewis base and dihydrogen: a quantum chemistry study

2014 ◽  
Vol 38 (9) ◽  
pp. 4115 ◽  
Author(s):  
Xinchen Ye ◽  
Liu Yang ◽  
Zunyi Wu ◽  
Gerui Ren ◽  
Yanbin Lu ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemistry ◽  
Lewis Base ◽  
Ethyl Diazoacetate

scholarly journals Investigating the Enantiodetermining Step of a Chiral Lewis Base Catalyzed Bromocycloetherification of Privileged Alkenes

Synlett ◽  
2017 ◽  
Vol 29 (04) ◽  
pp. 433-439 ◽  
Author(s):  
Scott Denmark ◽  
Dietrich Böse
Keyword(s):  
Reaction Mechanism ◽  
Lewis Base ◽  
Design Criteria ◽  
Significant Progress ◽  
Detailed Understanding ◽  
Wide Range

The development of catalytic, enantioselective halofunctionalizations of unactivated alkenes has made significant progress in recent years. However, the identification of generally applicable catalysts for wide range of substrates has yet to be realized. A detailed understanding of the reaction mechanism is essential to guide the formulation of a truly general catalyst. Herein, we present our investigations on the enantiodetermining step of a Lewis base catalyzed bromocycloetherification that provides important insights and design criteria.

Reaction mechanism for NO oxidation on the soot surface using a quantum chemistry

Fuel ◽  
2022 ◽  
Vol 313 ◽  
pp. 123032
Author(s):  
Zehong Li ◽  
Wei Zhang ◽  
Zhaohui Chen ◽  
Quanchang Zhang ◽  
Xili Yang ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemistry ◽  
No Oxidation

Quantum chemistry investigation on the reaction mechanism of the elemental mercury, chlorine, bromine and ozone system

2015 ◽  
Vol 21 (6) ◽  
Author(s):  
Zhengyang Gao ◽  
Shaokun Lv ◽  
Weijie Yang ◽  
Pengfei Yang ◽  
Shuo Ji ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemistry ◽  
Elemental Mercury

Investigation of the Reaction Mechanism and Kinetics of Iodic Acid with OH Radical Using Quantum Chemistry

2017 ◽  
Vol 1 (4) ◽  
pp. 227-235 ◽  
Author(s):  
Sarah Khanniche ◽  
Florent Louis ◽  
Laurent Cantrel ◽  
Ivan Černušák
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemistry ◽  
Oh Radical ◽  
Iodic Acid ◽  
Mechanism And Kinetics ◽  
Kinetics Of

scholarly journals Stereoselective Lewis base catalyzed formal 1,3-dipolar cycloaddition of azomethine imines with mixed anhydrides

2015 ◽  
Vol 6 (2) ◽  
pp. 1252-1257 ◽  
Author(s):  
Lena Hesping ◽  
Anup Biswas ◽  
Constantin G. Daniliuc ◽  
Christian Mück-Lichtenfeld ◽  
Armido Studer
Keyword(s):  
Reaction Mechanism ◽  
Lewis Base ◽  
Dipolar Cycloaddition ◽  
Theoretical Studies ◽  
Mixed Anhydrides ◽  
Azomethine Imines

Pyrazolidinones with a tetrahydroisoquinoline core are obtained with excellent diastereocontrol and high enantioselectivity. Theoretical studies give insight on the reaction mechanism.

scholarly journals 1P036 Implication for reaction mechanism of bacterial NAD dependent isocitrate dehydrogenase based on crystal structure and quantum chemistry

2005 ◽  
Vol 45 (supplement) ◽  
pp. S40
Author(s):  
K. Imada ◽  
T. Tamura ◽  
R. Takenaka ◽  
I. Kobayashi ◽  
K. Inagaki ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Reaction Mechanism ◽  
Quantum Chemistry ◽  
Isocitrate Dehydrogenase

scholarly journals Reaction of Dialumane Incorporating Bulky Eind Groups with Pyridines

Inorganics ◽  
2019 ◽  
Vol 7 (11) ◽  
pp. 129
Author(s):  
Murosaki ◽  
Ohno ◽  
Agou ◽  
Hashizume ◽  
Matsuo
Keyword(s):  
Reaction Mechanism ◽  
Nmr Spectroscopy ◽  
Lewis Base ◽  
Organoaluminum Compounds ◽  
Similar Reaction ◽  
Deuterium Labeling ◽  
X Ray ◽  
X Ray Crystallography

The reaction of the bulky Eind-based dialumane, (Eind)HAl(μ-H)2AlH(Eind) (1) (Eind = 1,1,3,3,5,5,7,7-octaethyl-s-hydrindacen-4-yl), with pyridines is described. When 1 was treated with pyridine (Py) in toluene, the Py adduct of aryldihydroalumane, Py→AlH2(Eind) (2), was initially formed. Then, the hydroalumination of Py took place to yield the Py-bound aryl(1,4-dihydropyrid-1-yl)hydroalumane, Py→AlH(1,4-dihydropyrid-1-yl)(Eind) (3). A similar reaction with a stronger Lewis base, 4-pyrrolidinopyridine (PPy), produced the stable PPy adduct, PPy→AlH2(Eind) (4). The resulting organoaluminum compounds have been fully characterized by NMR spectroscopy as well as X-ray crystallography. The reaction mechanism from 1 to 3 via 2 has been examined by deuterium labeling experiments using (Eind)DAl(μ-D)2AlD(Eind) (1-d4).

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