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Hammett Substituent Constants
Benzoic acid ionizes into C6H5CO2− and H+ only partially in water. However, this ionization is rendered facile by electron-withdrawing substituents...
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Hammett constants from density functional calculations: charge transfer and perturbations
Thermodynamic and kinetic components of density functional reactivity theory -based stabilization energies between interacting electron acceptors and...
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Novel Carbene Hydroxymethylene Derivatives: Gibbs Free Energy, NBO, AIM, and Hammett Approaches
via DFT and MP2 MethodsAbstractDensity functional theory (DFT) and the Møller–Plesset expansion (MP2) calculations were benchmarked to characterize the structure of novel...
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Transmission of substituent effect through π-conjugation by cyclobutane ring
A simple mathematical approach is provided in this article about the sp 2 character of the carbons of cyclobutane and its ability to transmit...
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Correlation Analysis of Catalytic Activity of Iodonium Salt in the Schiff Reaction
AbstractTo analyze the features of catalysis of the Schiff condensation with an iodonium salt as halogen bond donor, the equilibrium constants and...
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Thermodynamic Basicity Constants of Highly Substituted Manganese Porphyrazines and Their Connection to the Structure of Molecules
AbstractThermodynamic equilibrium constants of protonation of (acetato)(octakis)(4- tert -butylphenyl)- and...
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Computational analyses of cooperativity between pnicogen and halogen bonds in H2FP:pyrimidine: ClF complex
The substituent effects on cooperativity between pnicogen and halogen bonds in ternary complexes involving pyrimidine with substituents X in the...
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Use of Anilines in the Petasis Reaction: DFT Mechanistic Study
AbstractFive 2-[(4-R-anilino)(phenyl)methyl]phenols with potential anticancer activity were synthesized by the Petasis reaction. Three of these...
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Reactivity of Arylnitroso Oxide Isomers with Benzoquinones
AbstractThe kinetics of the reaction of phenylnitroso oxide, para -CH 3 -, para -CH 3 O-, and para -Br-phenylnitroso oxides with benzoquinones in...
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Photochemistry of para substituted benzanilides in solution: Preparative and mechanistic studies
Preparative and mechanistic studies on the photochemical reaction of a series of p-substituted benzanilides in polar and nonpolar solvents have been...
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Standard enthalpies of formation of para-substituted aromatic nitroso oxides
Gas-phase standard enthalpies of formation (Δ f H °) of cis - and trans -isomers of fourteen para -substituted aromatic nitroso oxides ArNOO were estimated...
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Optical and electronic properties of para-functionalized triphenylamine-based dyes: a theoretical study
Molecular engineering of dyes has become a popular and most successful approach towards improvement of photovoltaic power conversion efficiency of...
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Catalytic performance of pyridinium dihydrogen phosphate ionic liquid for butyl acetate production: theoretical insights and reaction kinetic studies
Catalytic properties of the protic ionic liquid pyridinium dihydrogen phosphate (P2HP) as a function of its electron structure was studied in the...
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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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Some Other Aspects of Dynamic Stereochemistry: Conformation and Reactivity
This chapter starts with a relevant introduction followed by the portrayal of the following: Conformational analysisConformational analysis of...
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Fabrication and optimization of ZnO-multiwalled carbon nanotubes modified glassy carbon electrode for the detection of 2-(4-(1-isonicotinoyl-5-aryl-4,5-dihydro-1H-pyrazol-3-yl)phenoxy)-N-arylacetamides
AbstractA series of 2-(4-(1-isonicotinoyl-5-aryl-4,5-dihydro-1 H -pyrazol-3-yl)phenoxy)- N -arylacetamides has been synthesized in appreciable yields....
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A facile and efficient synthesis of highly functionalized pyrroles via a four-component one-pot reaction in the presence of Ni(II) Schiff base/SBA-15 heterogeneous catalyst
AbstractIn this study, the Ni(II) Schiff base/SBA-15 catalyst was successfully synthesized and characterized by employing FT-IR, XRD, TGA, EDX,...
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Acidity Constants of Lignin Model Compounds in the Electronically Excited State in Water–N,N-Dimethylformamide Mixtures
AbstractThe acidity constants of a number of guaiacyl phenols simulating structural fragments of natural lignins in the electronically excited state...
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Intramolecular amination via acid-catalyzed rearrangement of azides: a potent alternative to intermolecular direct electrophilic route
Although acid-catalyzed intramolecular rearrangement of organic azides is an attractive route to amines, its mechanism and synthetic prospective are...
