Results 101 to 110 of about 57,191 (159)
How fluorine substituents strengthen aryl C-H bonds. [PDF]
Chem SciSantos Oliveira DA +6 more
europepmc +1 more source
Halogen-dependent electronic regulation of reactivity and acetylcholinesterase recognition in halomethyl acetates: a predictive DFT-docking framework. [PDF]
J Comput Aided Mol DesDahham Abed Abed M +4 more
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Elucidating the Structure-Nonlinear Optical Property Relationship of Ethynyl Extended Benzanthrone Chromophores. [PDF]
MoleculesGouda DJ +6 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
exaly +2 more sources
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
openaire +2 more sources
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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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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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
openaire +2 more sources
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
openaire +2 more sources