Results 241 to 250 of about 9,469,736 (295)
The Journal of Physical Chemistry A, 2005 Inductive and resonance effects of different substituents (CH3, Cl, NH3, CN, NO2) on the reactivity of the nitrogen and oxygen centers of several saturated and unsaturated hydroxylamine derivates toward hard and soft electrophiles are analyzed in terms of various conceptual DFT based descriptors calculated using B3LYP/6-311G** method.
Pratim K, Chattaraj +3 more
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Effect of meta-substituents of phenolic antioxidants—proposal of secondary substituent effect
Polymer Degradation and Stability, 2002Abstract Phenolic antioxidants were studied extensively in the 1960s. During that time, the action mechanism might have seemed to be clarified completely. Based on our recent study, however, there remain some unclear points on the interpretation of substituent effects.
Yasukazu Ohkatsu
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The concept of substituent-induced force in the rationale of substituent effect
The Journal of Chemical Physics, 2021Controlling the thermochemistry and kinetics of chemical reactions is a central problem in chemistry. Among factors permitting this control, the substituent effect constitutes a remarkable example. Here, we develop a model accounting for the effect of a substituent on the potential energy surface of the substrate (i.e., substituted molecule).
Miguel Ángel Fernández-González +1 more
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Substituent Effects in the Synthesis of Heterostructures
Inorganic Chemistry, 2021There have been a number of surprising reports of unexpected products when preparing heterostructures of Bi2Se3 with other 2D layers. These reports prompted us to explore the formation of metastable heterostructures containing Bi2Se3 using X-ray diffraction techniques to follow the reaction pathway.
Marisa A. Choffel +2 more
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Stereoelectronic Substituent Effects
ChemInform, 2006AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Bols, Mikael, Jensen, Henrik Helligsø
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The Journal of Physical Chemistry A, 2009
Carbon 1s ionization energies have been measured for all of the carbon atoms in eight fluoromethylbenzenes. Enthalpies of protonation have been calculated for protonation at all of the ring carbons in the same molecules. These data together with previously reported data on fluorobenzenes and methylbenzenes provide the basis for studying the additivity ...
Thomas X, Carroll +3 more
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Carbon 1s ionization energies have been measured for all of the carbon atoms in eight fluoromethylbenzenes. Enthalpies of protonation have been calculated for protonation at all of the ring carbons in the same molecules. These data together with previously reported data on fluorobenzenes and methylbenzenes provide the basis for studying the additivity ...
Thomas X, Carroll +3 more
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Substituent effects. 4. Nature of substituent effects at carbonyl groups
Journal of the American Chemical Society, 1992The effect of substituents on the properties of acyl derivatives has been examined. Geometry optimizations were carried out at the MP2/6-31G * theoretical level, followed by calculation of energies at the MP3/6-311++G ** level. The energies were studied via isodamic reactions with ethane leading to acetone and a methyl derivative.
Kenneth B. Wiberg +3 more
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Substituent Effects on Folding in Cyclotetraphosphane
Chemische Berichte, 1991Ab initio quantum chemical calculations evidence a very flat potential hypersurface for folding of parent cyclotetraphosphane. This is in accord with a corresponding vibrational analysis. Electronegative substituents increase folding of the fourmembered ring system.
Schoeller, Wolfgang, BUSCH, T
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Ligand substituents effect on 10Dq
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2012Reaction of 5,6-dihydro-5,6-epoxy-1,10-phenanthroline (L) with Ni(ClO(4))(2)·6H(2)O in methanol in 3:1M proportion at room temperature yields [NiL(3)](ClO(4))(2)·2H(2)O. The X-ray crystal structure of the cation NiL(3)(2+) has been determined. Aminolysis of the three epoxide rings in NiL(3)(2+) by 4-substituted anilines in boiling water without any ...
Nirmal K, Shee +2 more
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THE EFFECT OF SUBSTITUENTS ON PHTHALOCYANINE PHOTOCYTOTOXICITY
Photochemistry and Photobiology, 1987AbstractPhthalocyanine (Pc) dyes are a class of photosensitizers that are being considered for use in the photodynamic therapy of cancer. A final choice for the most useful drug demands phototoxicity screening of various structurally related Pc dyes, such as those with different substituents at the peripheral benzene rings.
I, Rosenthal +5 more
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