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Borasilylenes in Focus: Topological Effects of Nitrogen Atoms by DFT
DFT calculations in combination with appropriate isodesmic reactions are employed to assess topological effects of nitrogens on thermodynamic...
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Exploring the electronic structure of knotted proteins: the case of two ornithine transcarbamylase family
Context:Geometrical knots are rare structural arrangements in proteins in which the polypeptide chain ties itself into a knot, which is very...
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Telescoped synthesis of vicinal diamines via ring-opening of electrochemically generated aziridines in flow
A vicinal diamine motif can be found in numerous natural compounds and pharmaceuticals, making it an important synthetic target. Herein, we report a...
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Substituent Effect On Structure, Stability, and Electronic Properties of the Novel Bicyclic Silylenes at DFT
The density functional theory (DFT) calculations are carried out to assay the effects of nitrogen atoms on the stability and reactivity of singlet...
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Porous polymer beads with grafted poly(tertiary amine) as catalysts for fixation of carbon dioxide into propylene carbonate
Porous polymer beads with grafted poly(tertiary amine) were prepared by grafting triethylenetetramine to porous crosslinked poly(methyl acrylate)...
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A Comparative Study of the Performance of Polyaluminum Chloride-Sodium Alginate and Polyaluminum Chloride-Chitosan Composite Coagulants in Dam Water Treatment
Polyaluminum chloride (PAC)/natural polyelectrolyte composite coagulants have received considerable attention recently due to their exceptional...
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Theoretical insight into the mechanism and selectivity of the [3 + 2] cycloaddition reaction of N-methyl-1-phenylmethanimine oxide and bicyclopropylidene from the MEDT perspective
The mechanism and regioselectivity of [3 + 2] cycloaddition (32CA) reactions of N-methyl-1-phenylmethanimine oxide nitrone 1 and bicyclopropylidene 2 ...
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In situ formation of reactive (di)gallenes for bond activation
Access to reactive low-valent main-group complexes capable of bond activation commonly requires multistep syntheses, limiting options for electronic...
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A theoretical investigation into novel germylenes: effects of nitrogen substitution on stability and multiplicity
The effects of substituting nitrogen atoms on the stability of novel singlet (s) and triplet (t) forms of germylenes ( 1 – 20 ) are compared and...
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Alcoholysis of oxyphenylene-based super engineering plastics mediated by readily available bases
Herein we describe the alcoholysis of super engineering plastics under mild conditions. Treatment of polysulfone (PSU) with methanol mediated by...
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A molecular electron density theory study on the [3 + 2] cycloaddition reaction of a 2,4-dienone and a nitrone: regioselectivity, diastereoselectivity, energetic aspects, and molecular mechanism
[3 + 2] Cycloaddition reaction of N -methyltrifluoromethylmethylene nitrone ( MFN ) and 2 E ,4 E -5-(benzo[1,3]dioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-...
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Molecular docking, expounding the regiospecificity, stereoselectivity, and the mechanism of [5+2] cycloaddition reaction between ethereal ether and oxidopyrylium
Application of molecular electron density theory (MEDT) to investigate the [5+2] cycloaddition reaction between oxidopyrylium and ethervinylether, we...
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Prospects and challenges for nitrogen-atom transfer catalysis
Conversion of C–H bonds to C–N bonds via C–H amination promises to streamline the synthesis of nitrogen-containing compounds. Nitrogen-group...
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Effects of nitrogen atoms on the stability and reactivity of tricyclic boracarbenes by DFT
Following our quest for novel carbenes, effects of substituting 1 to 5 nitrogen atoms on the stability and reactivity of singlet (s) and triplet (t)...
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Kinetic and mechanistic studies of the first step of the reaction between thiols and selenite
Here, we report the results of kinetic and mechanistic studies of the first step of reaction between thiols (viz., cysteine, N -acetylcysteine,...
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Theoretical implications on the [3 + 2] cycloaddition reactions of dibromoformaldoxime and (Z)-, (E)-3-(4-chlorobenzylidene)-1-methylindolin-2-one in terms of FMO, MEDT, and distortion-interaction theories
Regio- and stereoselectivities of the [3 + 2] cycloaddition reactions of dibromoformaldoxime and (Z) -, (E) -3-(4-chlorobenzylidene)-1-methylindolin-2-o...
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A MEDT study of the mechanism and selectivity of the hetero-Diels–Alder reaction between 3-benzoylpyrrolo[1,2-c][1,4]-benzoxazine-1,2,4-trione and vinyl acetate
The chemo-, regio-, and stereoselectivity of the hetero-Diels–Alder reaction between 3-benzoylpyrrolo[1,2- c ][1,4]benzoxazine-1,2,4-trione and vinyl...
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Chemoselective cycloisomerization of O-alkenylbenzamides via concomitant 1,2-aryl migration/elimination mediated by hypervalent iodine reagents
As an ambident nucleophile, controlling the reaction selectivities of nitrogen and oxygen atoms in amide moiety is a challenging issue in organic...
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ADME Study, Molecular Docking, Elucidating the Selectivities and the Mechanism of [4 + 2] Cycloaddition Reaction Between (E)-N ((dimethylamino)methylene)benzothioamide and (S)-3-acryloyl-4-phenyloxazolidin-2-one
The molecular electron density theory (MEDT) was employed to examine the [4 + 2] cycloaddition reaction between (E)- N -((dimethylamino)methylene)benzot...
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DFT, Fukui indices, and molecular dynamic simulation studies on corrosion inhibition characteristics: a review
The density functional theory (DFT), a well-known tool, can be employed to predict the high electron density position and HOMO–LOMO difference in...
