Abstract
Ab initio MO-LCAO-SCF calculations have been carried out for 1,6-dioxa-2,5-diaza-6a-thiapentalene with a double-zeta basis set. Liunited geometry variation indicates that the molecular configuration corresponding to the minimum energy belongs to the C 2v group. Charge distribution and bonding are discussed on the basis of valence orbital contour plots and population analysis. Calculated core ionization potentials show reasonable agreement with ESCA measurements. A contour map of the electrostatic potential around the molecule reveals negative regions near the oxygen and nitrogen atoms.
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