Search
Search Results
-
Maximum nucleophilicity principle
An empirical principle, viz. maximum nucleophilicity principle (MNP), is proposed based on studying the change in nucleophilicity index (∆ N ) for some...
-
Revisiting nucleophilicity: an index for chemical reactivity from a CDFT approach
ContextUnderstanding and predicting the nucleophilic reactivity are paramount in elucidating organic chemical reactions and designing new synthetic...
-
A study of 5-lipoxygenase inhibitors invoking DFT-based descriptor nucleophilicity index
The overproduction of pro-inflammatory mediators is controlled by leukotrienes, viz. the 5-lipoxygenase inhibitors. These hold therapeutic importance...
-
Nucleophilicity and CO2 fixation ability of phosphorus, nitrogen and sulfur ylides: insights on stereoelectronic factors from DFT study
Nucleophilicity and CO 2 fixation ability of the ylides of phosphorous, sulfur and nitrogen have been assessed using DFT calculations at...
-
Hydrogen bond and nucleophilicity motifs in the design of molecular probes for CN− and F− ions
A large number of molecular receptors have been reported for the detection and estimation of cyanide and fluoride ions in chemical, biological,...
-
Metal Acetylacetonates as Robust Catalysts for the Synthesis of Oxazolidinone from CO2 and Aziridine Under Atmospheric Pressure
Metal acetylacetonates, a type of readily synthesized or commercially available metal complex, were demonstrated to be robust catalysts for the...
-
A scale of atomic electronegativity in terms of atomic nucleophilicity index
AbstractElectronegativity ( χ ) is an important physico-chemical concept to study the chemical structure and reactivity. Although, the conundrum...
-
A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge
Chemical reactivity properties such as regioselectivity, electrophilicity and nucleophilicity are important chemical concepts, yet their...
-
Computation of absolute radii of 103 elements of the periodic table in terms of nucleophilicity index
The size of an atom is a very significant parameter in associating and understanding a wide range of atomic or molecular physico-chemical properties....
-
Combined kinetic, and theoretical approaches for the study of the SEAr reactions of 2-(2′,4′,6′-trinitrophenyl)-4,6-dinitrobenzotriazole 1-oxide with 5-R-substituted indoles in acetonitrile
We present a kinetic and theoretical study of electrophilic aromatic substitution (S E Ar) involving...
-
An alkyl-substituted aluminium anion with strong basicity and nucleophilicity
Aluminium anions with an unoccupied orbital are generally considered as highly difficult synthetic targets, as aluminium is the most electropositive...
-
A Novel Quantitative Insight into the Chemical Reactivity of Caffeine in Acidic, Neutral and Basic Medium in an Electrophilic Substitution Reaction
AbstractThe chemical reactivity of caffeine in aqueous medium at different pH in the bromination reaction was quantitatively assessed from...
-
A general strategy for recycling polyester wastes into carboxylic acids and hydrocarbons
Chemical recycling of plastic wastes is of great significance for sustainable development, which also represents a largely untapped opportunity for...
-
Solvent effect, quantification and correlation analysis of the nucleophilicities of cyclic secondary amines
Kinetics of the S N Ar reactions of four 7-L-4-nitrobenzofurazans 1a-d (L = Cl, OC 6 H 5 , OCH 3 , Im + , Cl − ) with three cyclic secondary amines 2a-c in...
-
The reaction of 4-hydroxy-6H-1,3-oxazin-6-ones with amidines – a route to access new 1,3,5-triazine derivatives
The reaction of 2-aryl-5-methyl-4-hydroxy-6 H -1,3-oxazin-6-ones with 1,3-binucleophilic reagents acetamidine and benzamidine was studied. It was...
-
DFT-Based Study of the Removal Mechanism of Pollutant Metronidazole from Water Using a Polypyrrole Adsorbent
AbstractQuantum chemical analysis using the density functional theory (DFT) was used to characterize the adsorption mechanism of metronidazole on the...
-
Upcycling poly(succinates) with amines to N-substituted succinimides over succinimide anion-based ionic liquids
The chemical transformation of waste polymers into value-added chemicals is of significance for circular economy and sustainable development. Herein,...
-
Prediction of the regioselectivity of the ruthenium-catalyzed [3+2] cycloadditions of benzyl azide with internal alkynes using conceptual DFT indices of reactivity
[3+2] Cycloadditions of benzyl azide with unsymmetrical internal alkynes, in the presence of pentamethylcyclopentadienyl ruthenium chloride...
-
Catalytic polymer self-cleavage for CO2 generation before combustion empowers materials with fire safety
Polymeric materials, rich in carbon, hydrogen, and oxygen elements, present substantial fire hazards to both human life and property due to their...
-
Strategies for high-temperature methyl iodide capture in azolate-based metal-organic frameworks
Efficiently capturing radioactive methyl iodide (CH 3 I), present at low concentrations in the high-temperature off-gas of nuclear facilities, poses a...
