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Substituent Effect on the Photolability of 4-Aryl-1,4-Dihydropyridines
(The American Society of Photobiology, 2014)
The electronic nature of substituents attached to the 4-aryl
moiety of 1,4-dihydropyridines strongly affects the photophysical
and photochemical behavior of these family of compounds.
The presence of an electron donor ...
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 ...
Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells
(2016)
We report a computational study of a series of organic dyes built with triphenylamine (TPA) as an electron donor group. We designed a set of six dyes called (TPA-n, where n=0-5). In order to enhance the electron-injection ...
Substituent interactions in trans-2-substituted methoxycyclohexanes: an explanation to the conformational behaviour in a chemometric and theoretical view
(Elsevier Science BvAmsterdamHolanda, 2002)
Halogen bonding in drug-like molecules: a computational and systematic study of the substituent effect
(2016)
Halogen bonding (XB) is a noncovalent interaction that has been increasingly used in molecular recognition, and more recently, in protein-ligand binding. We have studied and quantified, using density functional theory (DFT) ...
Effect of the substituent of the cation of n-octylpyridinium hexafluorophosphate in the electrical and electrochemical response of carbon paste electrodes modified with these ionic liquids
(2018)
A series of N-octylpyridinium hexafluorophosphate ionic liquids (ILs), ascribed as ROpyPF(6), where Opy = N-octylpyridinium and R are the substituents -OCH3, -CH3, -CF3 and -CN at the para position of the cation, were ...
MAO inhibition by arylisopropylamines: the effect of oxygen substituents at the b-position
(Elsevier Ltd., 2004-05-26)
Abstract—Twenty-nine arylisopropylamines, substituted at the b-position of their side chain by an oxo, hydroxy, or methoxy group,
were evaluated in vitro as MAO-A and MAO-B inhibitors. The oxo derivatives (‘cathinones’) ...
THE EFFECT OF C2 AND C5 SUBSTITUTIONS ON THE NITROGEN LONE PAIR INVERSION IN 1,3-OXAZINES"
(Sociedad Chilena de Química, 2009)
Substitution Effects in Aryl Halides and Amides into the Reaction Mechanism of Ullmann-Type Coupling Reactions
(2024)
In this article, we present a comprehensive computational investigation into the reaction mechanism of N-arylation of substituted aryl halides through Ullmann-type coupling reactions. Our computational findings, obtained ...