Abstract
The bond order and valence indices proposed recently for use with ab initio wave functions are utilized to discuss the role of d-orbitals in some sulphur compounds. It is concluded that, for sulphur atoms with formal valences of 4 and 6, the chemically reasonable bond order and valence values can be recovered only if the basis contains atomic orbitals of d-symmetry on the sulphur. This indicates that for such hypervalent sulphur atoms, the d-orbitals are true valence orbitals (and not merely polarization functions as for the first-row atoms or two-valent sulphur) and cannot, therefore, be substituted by using a more flexible s-p basis. Different aspects of d-orbital participation in the bonds of hypervalent sulphur atoms are discussed in some detail.
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