AB-INITIO AND MNDO CALCULATIONS OF ATOMIC INTERACTIONS IN THE CH3OCOCL MOLECULE

The CH3OCOCl molecule is calculated by ab initio methods using the spl it-valence basis sets at RHF/3-21G//RHF/3-21G, RHF/6-31G//RHF/6-31G*, and RHF/6-311G//RHF/6-31G* levels of theory and in the MNDO approxim ation. The optimized geometry of the molecule is consistent with the e xperimental data. The populations of the p-AOs of this molecule and th e MO compositions show that the electron distribution in this molecule should be interpreted without considering the conjugation between the lone electron pairs of the Cl or O atoms and the pi-electron system o f the carbonyl group. The asymmetry parameters of the electric field g radient on the Cl-35 nucleus were calculated using the Cl p-AO populat ions and compared with the corresponding experimental value.