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Quantitative studies on the: P -substituent effect of the phenolic component on the polymerization of benzoxazines
(Royal Society of Chemistry, 2018-08)
The pure monofunctional benzoxazines substituted by either electron donating or withdrawing groups are synthesized to verify the electronic effect on the polymerization behaviors without any complicated factors of the ...
Design and characterization of pH-sensitive spirorhodamine 6G probes with aliphatic substituents
(Elsevier Science SA, 2019-11)
We report synthesis and photophysical studies of spirorhodamines (SRA) with amide N-aliphatic substituents, including measurements of single-crystal X-ray structures, fluorescence emission, and quantum mechanical calculations. ...
The effects of substituents and solvents on the conformation of benzophenones
(BioChem Press, 2004-06)
Motivation. Natural and synthetic benzophenones are compounds of great scientific and applied interest due to the varied biological and physicochemical properties that they posses. As part of a program aimed at investigating ...
A computational study (DFT, MP2, and GIAO-DFT) of substituent effects on protonation regioselectivity in β,β-disubstituted vinyldiazonium cations: Formation of highly delocalized carbenium/diazonium dications
(John Wiley & Sons Ltd, 2010-02)
Protonation reactions were studied by quantum-chemical theoretical methods (DFT and MP2) for a series of β,β-disubstituted vinyldiazonium cations (1+-14+), bearing stabilizing electron-releasing groups (H3CO-, (H3C)2N-, ...
A computational (DFT, MP2) and GIAO NMR study of substituent effects in benzenediazonium mono- and dications
(Wiley VCH Verlag, 2011-02-07)
15N and 13C NMR chemical shifts were computed by GIAO-DFT and GIAO-MP2 for a series of p-substituted benzenediazonium mono- and dications in order to probe the electronic effects of the substituents on the diazonium moiety. ...
Solvent and substituent effects on the conformational equilibria and intramolecular hydrogen bonding of 4-substituted-2-hydroxybenzaldehydes
(Pergamon-Elsevier Science Ltd, 2007-04-02)
By applying the B3LYP/6-31G(d) method with the SCIPCM model on seven 4X substituted 2-hydroxybenzaldehydes, some structural characteristics related with their conformational equilibria and intramolecular hydrogen bonds ...
Substituent effects on the photolysis of methyl 2-carboxylate substituted aliphatic 2H-azirines
(Elsevier Science, 2007-05)
In this study, the UV induced photochemical reactions of two 2H-azirines – methyl 2-chloro-3-methyl-2H-azirine-2-carboxylate (MCMAC) and methyl 3-methyl-2H-azirine-2-carboxylate (MMAC) – isolated in argon matrices are ...
Analysis of the effects of trifluoromethyl group on the conformational properties of meta substituted thioacetanilide
(Elsevier, 2021-07)
Derivatives of thioacetanilide show a conformational equilibrium of the anti and syn forms, anti or syn with respect to the N-H and C=S bonds, respectively, which vary with the different experimental conditions of the ...
A computational study of SF5-substituted carbocations
(Elsevier Science Sa, 2017-05)
The effect of the SF5 group as a substituent on various classes of carbocation was probed computationally employing DFT to examine geometrical changes, relative energies, and charge delocalization modes. Relative electron ...
The effect of vicinal di-halo substituents on the organogelling properties of aromatic supramolecular gelators and their application as soft templates
(Royal Society of Chemistry, 2020-05)
A pronounced effect of vicinal dihalogen substituents on the gelling properties of aromatic low molecular weight organogelators is reported. A new family of N,N′-(4,5-dihalogen-1,2-phenylene)dialkylamides with fluorine, ...