Density function theory with B3LYP parameterization and 6-31++G(d,p) basis set has been used to investigate the structure and stability of many mono-substituted naphthalene molecules. The Molecular Electrostatic Surface Potential (MESP) topography for all the mono-substituted naphthalene molecules was obtained. It is shown that the nature of the substituent and its orientation in the molecule p...

The relative rates of the Rh(II)-mediated carbenoid insertion into the benzylic C-H bonds of a series of para-substituted phenyl substrates have been measured by an indirect intramolecular competition method. Three catalysts, rhodium(II) acetate, rhodium(II) trifluoroacetate, and rhodium(II) acetamide, were investigated. The effect of solvent was also studied on the reactions with rhodium(II) a...

1 In conjunction with his Motion to Intervene, Defendant-Intervenor Seth Hammett (“Defendant-Intervenor Hammett”) attached an Answer, Motion to Dismiss and Brief in Support. (Doc. 80). After the Court permitted Defendant-Intervenor Hammett’s intervention as an individual defendant, he re-filed his Answer, Motion to Dismiss and Supporting Brief, (Docs. 120, 121 and 122), which are now pending be...

Internet Electron. J. Mol. Des. 2003, 1, 000–000 Abstract In order to separate the effect of substituents into two parts, referring to the interaction of the reacting molecules and the solvation, the δ∆G, δ∆H and δ∆S reaction constants were defined and determined from the dependence of ∆G, ∆H and ∆S activation parameters on the σ substituent constants, by analogy with the Hammett equation. The ...

Acid dissociation constant (pKa) of some para-substituted benzohydroxamic, 4-XC6H4CONHOH, and N-methyl parasubstituted benzohydroxamic acids, 4XC6H4CON(OH)CH3, where X = H, CH3, CH3O, NO2, Cl, have been determined spectrophotometrically by nucleophilic substitution reactions of pnitrophenyl acetate with hydroxamate ions at 27± 0.1C. All reactions in this study follow pseudo-first order kinetics...

The paper is an overview of the application of the concept of linear free energy relationships (LFER), most notably through the Hammett equation, to investigations of reversible organic electrochemical reactions in aprotic solvents. In sequence the following topics are covered: the effect of solvent properties on the equilibrium, ion pairing effects, the direct application of Hammett's equation...

Arylboronic acids were found to be strong competitive inhibitors of subtilisin and chymotrypsin. The binding constants are strongly pH dependent and give a Hammett-type plot with a slope of -0.885. The pH dependence, the Hammett plot, and nmr model-system studies indicate that inhibition is due to electron-pair donation by the active site histidine to the bound inhibitor.