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Maximum nucleophilicity principle
An empirical principle, viz. maximum nucleophilicity principle (MNP), is proposed based on studying the change in nucleophilicity index (∆ N ) for some...
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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...
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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...
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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...
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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,...
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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...
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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...
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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...
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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....
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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...
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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...
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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...
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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...
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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...
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“Zwitterionic Phospholide Derivatives—New Ambiphilic Ligands”
Attachment of one or two phosphonio substituents converts a phospholide anion not only into a zwitterion or cation but induces as well a...
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Biocatalytic transesterification of salmon oil in ionic liquid media to obtain concentrates of omega-3 polyunsaturated fatty acids
In this study, a biphasic system combining oil and ionic liquid was utilized for lipase-catalyzed transesterification of salmon oil and alcohol to...
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Synthesis of novel triarylmethane derivatives containing a trichloropyrimidine moiety
Firstly, the nucleophilic substitution reactions of 2,4,5,6-tetrachloropyrimidine (TCP) with hydroxybenzaldes 2a–c were employed to synthesize...
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General Introduction
Organoboron represents an organic compound bearing boron atom(s) in the molecule. The compounds play essential roles in organic synthesis because of...
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Brønsted Acid Promoted Reactions of γ-Hydroxy Acetylene Ketones. DFT Study of Cationic Intermediates and Concurrent Formation of 3-Furanones and/or Conjugated Enynones
AbstractProtonation of γ-hydroxy conjugated acetylene ketones Ph(O=)C–C≡C–C(OH)R 1 R 2 in strong Brønsted acid H 2 SO 4 or superacid TfOH (CF 3 SO 3 H,...
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Density Functional Theory and Computational Simulation of the Molecular Structure on Corrosion of Carbon Steel in Acidic Media of Some Amino Acids
AbstractCorrosion is the deterioration of materials as a consequence of reaction to their environment. The corrosion in the instruction field poses...
