scholarly journals Breaking The Monotony: Cobalt and Maleimide as a New Entrant to the Catellani Reaction

2022 ◽  
Author(s):  
Tanmayee Nanda ◽  
Shyam Kumar Banjare ◽  
Supreeth Prasad ◽  
Pragati Biswal ◽  
Lokesh Gupta ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic System ◽  
Density Functional ◽  
Cobalt Catalyst ◽  
Computational Studies ◽  
Ortho Position ◽  
Functional Theory ◽  
Synthetic Utility ◽  
Plausible Mechanism ◽  
First Time

A catalytic system was discovered for the intramolecular C-H amidation of N-phenoxy acetamide derivatives. For the first time, a cobalt catalyst was employed for the Catellani reaction. Additionally, a monocyclic olefin, maleimide, was used as a transient mediator in place of bicyclic norbornenes. Maleimide promotes a Co(III) intermediate to undergo oxidative addition into the O–N bond to form a Co(V) nitrene species and subsequently directs nitrene addition to the ortho position. A plausible mechanism for the transformation is proposed, supported by experimental and density functional theory (DFT) computational studies. Further, the synthetic utility of this methodology was demonstrated via the ortho-amidation of estrone.

scholarly journals Experimental and Computational Studies on N-alkylation Reaction of N-Benzoyl 5-(Aminomethyl)Tetrazole

Chemistry ◽  
2021 ◽  
Vol 3 (3) ◽  
pp. 704-713
Author(s):  
Younas Aouine ◽  
Aaziz Jmiai ◽  
Anouar Alami ◽  
Abdallah El Asri ◽  
Souad El Issami ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Computational Study ◽  
Benzyl Bromide ◽  
13C Nmr Spectroscopy ◽  
Alkylation Reaction ◽  
Computational Studies ◽  
Functional Theory ◽  
1H And 13C Nmr

The N-alkylation reaction of N-benzoyl 5-(aminomethyl)tetrazole (5-AMT) with benzyl bromide was carried out in the presence of K2CO3 as a base. Two separable regioisomers were obtained, thus their purification led to determine the proportion of each of them, and their structures were attributed essentially based on 1H and 13C NMR spectroscopy in addition to the elemental analysis and MS data. In order to confirm the results obtained at the synthesis level, a computational study was carried out by application of density functional theory (DFT) using the Becke three-parameter hybrid exchange functional and the Lee-Yang-Parr correlation functional (B3LYP).

scholarly journals Supramolecular Complexes of Cucurbiturils with Second Group Metal Salts and Hydrates and Histamine

INEOS OPEN ◽  
2021 ◽  
Vol 4 ◽  
Author(s):  
Yu. A. Borisov ◽  
◽  
S. S. Kiselev ◽  
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Metal Salts ◽  
Supramolecular Complexes ◽  
Water Molecules ◽  
Functional Theory ◽  
Guest Molecules ◽  
First Time ◽  
Formation Energies

The interaction of cucurbiturils (Q6, Q7, and Q8) with Ca and Ba chlorides and iodides are studied for the first time by density functional theory. The thermodynamic parameters for the formation of host–guest complexes are calculated. The structures of complexes of Q6 and Q7 with one and two guest molecules are established. The energy parameters for the transfer of Be2+ and Ba2+ cations from an aqueous solution into the cavity of Q7 containing n water molecules are defined. The dependences of the formation energies for complexes Q7WnBe2+ and Q7WnBa2+ on the number of water molecules are shown to be parabolic, with the energy minima at n = 5 and n = 6, respectively. It is found that Q7 can form in an aqueous solution supramolecular complexes with protonated histamine (HA) and neutral histamine in the presence of Ca2+ ions.

scholarly journals Взаимодействие alpha-частиц keV-энергий с молекулами глицил-лейцина

2021 ◽  
Vol 47 (12) ◽  
pp. 23
Author(s):  
А.А. Басалаев ◽  
А.Г. Бузыкин ◽  
В.В. Кузьмичев ◽  
М.Н. Панов ◽  
А.В. Петров ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cross Sections ◽  
Density Functional ◽  
Molecular Ions ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Singly Charged ◽  
Doubly Charged ◽  
First Time ◽  
Fragmentation Processes

Radiation damage to isolated glycyl-leucine (C8H16N2O3) molecules caused by interaction with He2+ ions was studied. For the first time, the relative cross sections of the main processes of changes in the charge state of the collision partners and the relative cross sections of the fragmentation processes of singly and doubly charged molecular ions formed during single collisions of glycyl-leucine molecules with ions have been obtained. The optimized geometry of the molecule and singly charged glycyl-leucine ion was calculated using the density functional theory (DFT).

scholarly journals The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods

2017 ◽  
Vol 53 (27) ◽  
pp. 3830-3833 ◽  
Author(s):  
Andreia de Almeida ◽  
Andreia F. Mósca ◽  
Darren Wragg ◽  
Margot Wenzel ◽  
Paul Kavanagh ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Computational Methods ◽  
Density Functional ◽  
Electrochemical Studies ◽  
Functional Theory ◽  
Mechanism Of Inhibition ◽  
Gold Compounds ◽  
First Time

The mechanism of inhibition of water and glycerol permeation via human aquaglyceroporin-3 (AQP3) by gold(iii) complexes has been described, for the first time, using molecular dynamics (MD), combined with density functional theory (DFT) and electrochemical studies.

Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers

2017 ◽  
Vol 19 (3) ◽  
pp. 1896-1908 ◽  
Author(s):  
H. Tavassoli Larijani ◽  
M. Jahanshahi ◽  
M. Darvish Ganji ◽  
M. H. Kiani
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Amino Acid ◽  
Boron Nitride ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Studies ◽  
Functional Theory ◽  
Zwitterionic Form ◽  
Hexagonal Sheets

In the present work, the adsorption of glycine amino acid and its zwitterionic form onto three different hexagonal sheets, namely graphene, boron-nitride (h-BN) and silicon carbide (h-SiC), has been investigated within the framework of density functional theory (DFT) calculations.

scholarly journals Predicted polymorph manipulation in an exotic double perovskite oxide

2019 ◽  
Vol 7 (39) ◽  
pp. 12306-12311 ◽  
Author(s):  
He-Ping Su ◽  
Shu-Fang Li ◽  
Yifeng Han ◽  
Mei-Xia Wu ◽  
Churen Gui ◽  
...  
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Double Perovskite ◽  
Density Functional Theory Calculations ◽  
Perovskite Oxide ◽  
Functional Theory ◽  
First Time ◽  
Perovskite Type

First-principles density functional theory calculations, for the first time, was used to predict the Mg3TeO6-to-perovskite type phase transition in Mn3TeO6 at around 5 GPa.

Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations

2020 ◽  
Vol 22 (17) ◽  
pp. 9677-9684 ◽  
Author(s):  
Mehdi Ghambarian ◽  
Zahra Azizi ◽  
Mohammad Ghashghaee
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Functional Theory ◽  
Remarkable Improvement ◽  
Black Phosphorene ◽  
First Time ◽  
Theory Framework

A drastic improvement in the phosgene sensitivity of black phosphorene with defect engineering is reported for the first time within a periodic density functional theory framework.

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