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Anti-corrosive properties of novel nano-B/N/S-doped and heterocycle-functionalized carbon dots: a combined DFT and MD simulation study
In this work, two series of new potential nano-carbon dots (CDs) inhibitors with different sizes (series A: five rings; series B: ten rings), doped...
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DFT Study of (1R,2R,4R)-Limonene-1,2-Diol Synthesized by Hydrolysis of cis and trans Limonene Oxide
AbstractIn this study, we investigate the reaction between water and the cis and trans limonene oxide mixture in the presence of ethyl carbamate (( R )-...
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Reactivity of Inorganic α-Nucleophiles in Acyl Transfer Processes in Water and Surfactant Micelles: III. Systems Based on Dimeric Cationic Imidazolium Surfactants in Alkaline Hydrolysis of Ethyl 4-Nitrophenyl Ethylphosphonate
AbstractThe kinetics of alkaline hydrolysis of ethyl 4-nitrophenyl ethylphosphonate in micelles formed by cationic dimeric imidazolium...
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Regio- and stereoselectivity of [3+2] cycloaddition reactions between (Z)-1-(anthracen-9-yl)-N-methyl nitrone and analogs of trans-β-nitrostyrene on the basis of MEDT computational study
The regio- and stereoselectivity of [3+2] cycloaddition reactions of ( Z )-1-(anthracen-9-yl)- N -methyl nitrone with analogs of trans -β-nitrostyrene...
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Evaluation of the Reactivity of Cyclohexanone СН Bonds in Reactions with tert-Butylperoxy Radical by Quantum Chemical Methods
AbstractThe effective charges on hydrogen and carbon atoms and the Fukui functions for the electrophilic and radical attacks for the hydrogen atoms...
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Prediction of the Anticancer Activity of the Fullerene Nanostructure’s Derivatives: DFT Calculations
AbstractIn this work, the [2 + 2] cycloaddition of fullerenes with the carcinogen BaPe was examined using the DFT method, with the aim of inhibiting...
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Theoretical analysis of mechanism and regio- and stereoselectivity of 1, 3-dipolar cycloaddition of cyclic nitrone and substituted alkenes by DFT method
This study presents a theoretical investigation of the [3 + 2] cycloaddition (32CA) reaction between cyclic nitrone a1 and substituted alkene b1 . The...
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Investigation of the appropriateness of using ethoxychelerythrine as a representative quality marker of Zanthoxylum nitidum
Quaternary benzo[c]phenanthridine alkaloids (QBAs), such as chelerythrine (CHE) and nitidine (NIT), represent the important components to exert the...
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Reactivity of Inorganic α-Nucleophiles in Acyl Transfer in Aqueous and Micellar Media: IV. Peroxyhydrolysis of Acyl Derivatives in Organized Microheterogeneous Systems1
AbstractThe micellar effects in the perhydrolysis and base-catalyzed hydrolysis of 4-nitrophenyl esters of phosphoric, phosphonic, and...
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The intelligence way of economical synthesis strategies of an N-alkylcarbazole
The alkaloid carbazole is one of the relevant structural motifs in drug discovery. Indeed, carbazoles have been largely investigated for their...
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Investigation of the [3 + 2] cycloaddition reaction of 3-phenacylbenzothiazolium ylide and 3-nitrochromene using molecular electron density theory
In this study, it was investigated the [3 + 2] cycloaddition reaction between 3-phenacylbenzothiazolium ylide and 3-nitro-2-p-tolyl-2H-chromene using...
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Computational insight of repurpose drug for treatment of COVID-19: a CDFT approach
The COVID-19 is recognized as one of the deadly disease in the history of human life. It is caused by the severe acute respiratory syndrome...
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Synthesis, crystal structures, and theoretical studies on bio-pertinent disulfides derived from methyl thiosalicylate and furan-2-thiocarboxylic acid and their interaction with native human lysozymes
Aromatic substituted thiol and aromatic 2-furoylthiocarboxylic acid were catalytically oxidized into corresponding disulfides, dimethyl...
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Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations
ContextSome structural properties can be involved in the antioxidant capacity of several polyphenol derivatives, among them their simplified...
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Molecular docking, expounding the chemo-, regio-selectivity, and the mechanism of [3 + 2] cycloloaddition reaction between nitrile-imine and (thio)-chalcone
The study explores the application of molecular electron density theory, focusing on the [2 + 3] cycloaddition mechanisms between nitrile-imine and...
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Poly(ether)s derived from oxa-Michael polymerization: a comprehensive review
Poly(ether)s represent an important class of polymers and are typically formed by ring-opening polymerization, Williamson ether synthesis, or...
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Nucleophilic Addition to Amides Toward Efficient Total Synthesis of Complex Alkaloids
Nucleophilic addition to amides has been recognized as a promising transformation for the total synthesis of polycyclic alkaloids. The reaction...
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A computational study into the mechanism and selectivities of the reaction of 1, 1-diaryl-2-isopropylidene-3-methylenecyclopropane (DIMCP) with C, N-diarylnitrone
The site- and regioselectivities of the [3 + 2] cycloaddition (32CA) reactions of C, N-diarylnitrone [ B2 ] with 1,...
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DFT Studies on Mechanism of Organocatalytic Metal-Free Click 32CA Reaction for Synthesis of NH-1,2,3-triazoles
The mechanism of enamine-mediated organocatalytic [3 + 2] cycloaddition (32CA) reaction of Hagemann’s ester to p -toluenesulfonyl azide in the present...
