Hammett Sigma
Mostrando 1-2 de 2 artigos, teses e dissertações.
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1. Calculos de energias de ligação de camada interna pelo uso da teoria do funcional de densidade e suas aplicações / Density functional theory calculations of core-electron binding energies and applications
We calculated core-electron binding energies (CEBE) for 55 benzene and 161 phenol derivatives. Lindberg demonstrated that experimentally observed CEBE shifts (DCEBE) are linearly correlated to the Hammett substituent constants s. We investigated Lindberg s equation through the relationships between CEBEs calculated by the method of total energy difference DE
Publicado em: 2005
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2. Mechanisms of hydroxylation by cytochrome P-450: metabolism of monohalobenzenes by phenobarbital-induced microsomes.
The monohydroxylation of halobenzenes by phenobarbital-induced rat liver microsomes was studied. The p-halophenol was found to be the major metabolite from all four halobenzenes; o-halophenol formation decreased as the halogen atom size increased. Vmax for total hydroxylation (ortho and para products) correlated well with the sigma + Hammett constant with a