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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 ...
Basicity and solvent effects on hydrogen bonding in NR3 ⋯ HCOOH (R = H, CH3) model systems
(John Wiley and Sons Inc., 1999)
The effect of the basicity of methyl-amines on hydrogen bonding (HB) with HCOOH is examined in both gas and solution phases. In the gas phase, the strength of HB may be related to the proton affinity (PA) difference between ...
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 ...
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 effects on the infrared and 1h-nmr spectra of n, n'-thiodianilines
(1992)
The influence of various common basic solvents on the IR and 1H-NMR spectra of a series of N,N′-thiodianilines, , X = H, OMe, Br, Cl, and m-NO2 has been studied. The solvent shifts of both, frequencies θ(NH) and chemical ...
Substituent, Temperature and Solvent Effects on the Keto-Enol Equilibrium in beta-Ketoamides: A Nuclear Magnetic Resonance Study
(Scientific Research Publishing, 2013-11)
Substituent, temperature and solvent effects on tautomeric equilibria in several β-ketoamides have been investigated by means of nuclear magnetic resonance spectroscopy (NMR). Keto-enol equilibrium predominates over the ...
Analysis of Tautomerism in beta-Ketobutanamides by Nuclear Magnetic Resonance: Substituent, Temperature and Solvent Effects
(Lifescience Global, 2012-08)
β-ketoamides are versatile intermediates for the synthesis of several heterocycles and they are also relevant compounds in biological systems, with their tautomeric equilibria being a crucial aspect to be studied in order ...