Author/Authors :
Alizadeh، Kamal نويسنده , , Rezaei، Behrooz نويسنده Department of Chemistry, Lorestan University, Khorramabad, Iran , , Kamalian، Sasan نويسنده Department of Chemistry, Lorestan University, Khorramabad, Iran ,
Abstract :
Density functional theory method at the level of B3LYP/6-31G(d,p) in
combination with the polarizeable continuum model have been used to compute one-electron
oxidation potentials for eighteen N-hydroxy compounds in aqueous solution. Analysis of
correlation between the experimental oxidation potentials and the theoretically calculated
values revealed that notable relations existed between the experimental potentials and the
eigenvalues of SOMOʹs of the N-Hydroxy {-N (OH)-} derivatives.
