| Abstrakt: |
The potential functions of internal rotation around the Csp2-S bond in the compounds p-RC6H4S· CH3 (R = NH2, OCH3, CH3, H, F, Cl, CN, NO2) are studied by ab initio quantum-chemical calculations taking into account the correlation energy for all the electrons (MP2/6-31G*) and in the approximation of the density functional theory (B3LYP/6-31G*). As the electron-donor power of the p-substituents decreases and their electron-acceptor power grows, the molecular conformation changes in the sequence orthogonal-free rotation-planar. The interaction of the sulfur lone electron pairs with the aromatic ring is studied by the natural bond orbital method. The effect that the conformational changes occurring upon replacement of p-substituents exert on the electron density redistribution is demonstrated. The first Koopmans ionization potentials and the geometric parameters of the molecule are reported. [ABSTRACT FROM AUTHOR] |
