Abstract
The ground geometries of sulfenamide, N,N-disubstituted benzsulfenamide, N-aryl benzsulfenamide, and N-aryl methylsulfenamide derivatives have been examined theoretically. Equilibrium geometries were determined using 6-311G** and 6-311G**+MP2 basis sets for sulfenamide (I) and 6-31G* for the derivatives at the level of RHF method. The calculated geometric parameters of sulfenamide (I)are analyzed. Detalied investigation of the electronic structure of sulfenamide (I) is facilitated via the analysis of charge density maps (total, HOMO, and LUMO). The substituents effect on geometry, energetics, and relative stability of the studied derivatives also are analyzed. The investigated nature of the hindered rotation about the N—S bond of some N,S-disubstituted sulfenamide derivatives has been computed theoretically using 6-31G* and 6-31G*+MP2 theory level.
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