scholarly journals Computational Studies on Reaction Mechanism of the Catalyst-Controlled Selective Insertion of Metal Carbenoids into C-C and C-H Bonds of 1,3-Dicarbonyl Compounds

2020 ◽  
Vol 40 (8) ◽  
pp. 2468
Author(s):  
Shanshan Cao ◽  
Zhaohong Liu ◽  
Haiyan Yuan ◽  
Liu Yang ◽  
Jingping Zhang ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Computational Studies ◽  
Dicarbonyl Compounds ◽  
Metal Carbenoids

scholarly journals Recent advances in understanding oxygen evolution reaction mechanisms over iridium oxide

2021 ◽  
Author(s):  
Takahiro Naito ◽  
Tatsuya Shinagawa ◽  
Takeshi Nishimoto ◽  
Kazuhiro Takanabe
Keyword(s):  
Reaction Mechanism ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Reaction Mechanisms ◽  
State Of The Art ◽  
Iridium Oxide ◽  
The State ◽  
Computational Studies ◽  
Recent Advances ◽  
Iridium Oxides

Recent spectroscopic and computational studies concerning the oxygen evolution reaction over iridium oxides are reviewed to provide the state-of-the-art understanding of its reaction mechanism.

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

Computational studies of anti-cancer drug mediated by graphene and reaction mechanism of drug generated alkyl radical with guanine

2019 ◽  
Vol 1196 ◽  
pp. 527-535 ◽  
Author(s):  
Saheen Shehnaz Begum ◽  
Nand Kishor Gour ◽  
Uddhavesh Sonavane ◽  
Suvendra Kumar Ray ◽  
Ramesh Chandra Deka
Keyword(s):  
Reaction Mechanism ◽  
Alkyl Radical ◽  
Cancer Drug ◽  
Computational Studies ◽  
Anti Cancer

scholarly journals Mechanistic studies on the CAN-mediated intramolecular cyclization of δ-aryl-β-dicarbonyl compounds

2013 ◽  
Vol 9 ◽  
pp. 1472-1479 ◽  
Author(s):  
Brian M Casey ◽  
Dhandapani V Sadasivam ◽  
Robert A Flowers II
Keyword(s):  
Intramolecular Cyclization ◽  
Computational Studies ◽  
Mechanistic Studies ◽  
Dicarbonyl Compounds ◽  
Radical Intermediates ◽  
Aromatic Substrates ◽  
Site Selectivity ◽  
Intramolecular Cyclizations ◽  
Cyclohexadienyl Radical ◽  
The Stability

The synthesis of 2-tetralones through the cyclization of δ-aryl-β-dicarbonyl substrates by using CAN is described. Appropriately functionalized aromatic substrates undergo intramolecular cyclizations generating 2-tetralone derivatives in moderate to good yields. DFT computational studies indicate that successful formation of 2-tetralones from δ-aryl-β-dicarbonyl radicals is dependent on the stability of the subsequent cyclohexadienyl radical intermediates. Furthermore, DFT computational studies were used to rationalize the observed site selectivity in the 2-tetralone products.

A novel type rearrangement in cyclic β-dicarbonyl compounds in strong acid media

1981 ◽  
Vol 59 (12) ◽  
pp. 1717-1721 ◽  
Author(s):  
Kimitoshi Saito ◽  
Hidetaka Yuki ◽  
Toshiyuki Ohyama ◽  
Ryohei Nakane ◽  
Katsuyuki Nagumo ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Strong Acid ◽  
Similar Type ◽  
Acid Media ◽  
Dicarbonyl Compounds

5,5-Dimethylcyclohexane-1,3-dione and its derivatives were shown to isomerize to give 5,6-dihydropyran-4-ones on irradiation in FSO3H or 98% H2SO4. The 2,2-dimethyl derivative, lacking hydrogen on C2, failed to give any products under the same conditions. A similar type of isomerization was also observed with thiolane-2,4-dione and its derivatives, while no photoisomerization was observed with their nitrogen or oxygen analogs. A possible reaction mechanism is proposed.

scholarly journals Brønsted Base-Mediated Aziridination of 2-Alkyl-Substituted-1,3-Dicarbonyl Compounds and 2-Acyl-Substituted-1,4-Dicarbonyl Compounds by Iminoiodanes

2017 ◽  
Vol 70 (4) ◽  
pp. 430 ◽  
Author(s):  
Ciputra Tejo ◽  
Davin Tirtorahardjo ◽  
David Philip Day ◽  
Dik-Lung Ma ◽  
Chung-Hang Leung ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Hypervalent Iodine ◽  
Atmospheric Conditions ◽  
Dicarbonyl Compounds ◽  
Brønsted Base

The synthesis of α,α-diacylaziridines and α,α,β-triacylaziridines from reaction of 2-alkyl-substituted-1,3-dicarbonyl compounds and 2-acyl-substituted-1,4-dicarbonyl compounds with arylsulfonyliminoiodinanes (ArSO2N=IPh) under Brønsted base-mediated atmospheric conditions is described. The reaction mechanism is thought to involve the formal oxidation of the substrate followed by aziridination of the ensuing α,β-unsaturated intermediate by the hypervalent iodine(iii) reagent.

A Synthetic and Computational Investigation into the Direct Synthesis of ?-Hydroxymethylated Enones from ?-Keto Phosphonates

2009 ◽  
Vol 62 (7) ◽  
pp. 720 ◽  
Author(s):  
Sarah J. Ryan ◽  
Christopher D. Thompson ◽  
David W. Lupton
Keyword(s):  
Reaction Mechanism ◽  
Direct Synthesis ◽  
Computational Studies ◽  
Computational Investigation ◽  
Type Reaction

The synthesis of a range of α-hydroxymethylated enones has been achieved using the Villiéras modification of the Horner–Wadsworth–Emmons (HWE) reaction. Scope, limitations, and mechanistic aspects of this reaction were investigated using a combination of synthetic and computational studies. These investigations support a Schlosser–Corey type reaction mechanism that is balanced between two pathways with the outcome influenced by the steric environment of the substrate.

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