Results 31 to 40 of about 17,649 (161)

A Theoretical Study of the Relationship between the Electrophilicity ω Index and Hammett Constant σp in [3+2] Cycloaddition Reactions of Aryl Azide/Alkyne Derivatives

Molecules, 2016
The relationship between the electrophilicity ω index and the Hammett constant σp has been studied for the [2+3] cycloaddition reactions of a series of para-substituted phenyl azides towards para-substituted phenyl alkynes. The electrophilicity ω index—a
Hicham Ben El Ayouchia, Hafid Anane, Moulay Lahcen El Idrissi Moubtassim, Luis R. Domingo, Miguel Julve, Salah-Eddine Stiriba   +5 more
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Synthesis, IR and NMR spectral correlations in some symmetrical diimines

Bulletin of the Chemical Society of Ethiopia, 2014
A series of diimines have been synthesized by coupling of diamine with substituted benzaldehydes. The purities of these diimines were checked by their analytical and spectroscopic data. The spectral frequencies νCN (cm-1), NMR chemical shifts (δ, ppm) of
G. Thirunarayanan
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Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al12-Para-C6H4X clusters: A DFT outlook

Results in Chemistry
Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al12-para-C6H4X clusters was explored at CAM-B3LYP/6-311G(d,p) level of theory. Selected substitutions were NH2, OH, Me, H, Cl, SiH3, CN, NC, NO2.
Reza Ghiasi, Rose Tale, Vahid Daneshdoost   +2 more
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Experimental and theoretical studies on some amino acids and their potential activity as inhibitors for the corrosion of mild steel, part 2

Journal of Advanced Research, 2011
Substituent constants and quantum chemical parameters were calculated from PM6, PM3, AM1, RM1 and MNDO. Hamiltonians were used to predict the corrosion inhibition potential of nine amino acids grouped under three skeletons.
Nnabuk O. Eddy
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High Birefringence Liquid Crystals

Crystals, 2013
Liquid crystals, compounds and mixtures with positive dielectric anisotropies are reviewed. The mesogenic properties and physical chemical properties (viscosity, birefringence, refractive indices, dielectric anisotropy and elastic constants) of compounds
Jakub Herman, Przemysław Kula, Roman Dąbrowski   +2 more
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Linear free energy relationships in theoretical NMR ¹³С spectra of sin-[(1-R-η³ -C₃H₄)Pd(Me₂C=O)₂]⁺ complexes

Тонкие химические технологии, 2010
Both theoretical values of NMR 13С chemical shifts and frontier orbital energies (DFT method) for syn-[(1-R-η3-C3H4)Pd(Me2C=O)2]+ follow one- and two-parameter linear regressions which involve σ+ and σ- constants, as well as Swain-Lupton parameters R+, R-
M. H. Elhussien, E. M. Evstigneeva, V. R. Flid   +2 more
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Solvent-free one-pot cyclization and acetylation of chalcones: Synthesis of some 1-acetyl pyrazoles and spectral correlations of 1-(3-(3,4-dimethylphenyl)-5-(substituted phenyl)-4,5-dihydro-1H-pyrazole-1-yl) ethanones

Journal of Saudi Chemical Society, 2016
One-pot synthesis of some 1N-acetyl pyrazoles including 1-(3-(3,4-dimethylphenyl)-5-(substituted phenyl)-4,5-dihydro-1H-pyrazole-1-yl) ethanones has been achieved via solvent-free microwave irradiation using substituted chalcones, hydrazine hydrate and ...
G. Thirunarayanan, K.G. Sekar
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B3LYP study of 3-hydroxynaphthalene-2-carboxanilide para-derivatives

Acta Chimica Slovenica, 2018
A systematic DFT investigation of 3-hydroxy-N-phenylnaphthalene-2-carboxamide and its sixteen para-derivatives is presented. The structural analysis showed that the energetically preferred conformation of all derivatives is practically planar and it is ...
Martin Michalík, Peter Poliak, Vladimír Lukeš   +2 more
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Heterocycle-guided synthesis of m-hetarylanilines via three-component benzannulation

Beilstein Journal of Organic Chemistry
A one-pot three-component synthesis of substituted meta-hetarylanilines from heterocycle-substituted 1,3-diketones has been developed. The electron-withdrawing power of the heterocyclic substituent (which can be estimated on the basis of calculated ...
Andrey R. Galeev, Maksim V. Dmitriev, Alexander S. Novikov, Andrey N. Maslivets   +3 more
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Dissociative Electron Transfer to N‐(Arylthio)phthalimides: Factors Affecting the Formation and Dissociation of Radical Anions

ChemElectroChem
A series of chemically and biologically relevant N‐(arylthio)phthalimides is synthesized and its electrochemical reduction investigated. The results of the electrochemical study are analysed through application of Savéant's dissociative electron transfer
Michael A. Saley, Emad M. Hamed, Abdelaziz Houmam   +2 more
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