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• W2013288520 endingPage "89" @default.
• W2013288520 startingPage "81" @default.
• W2013288520 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." @default.
• W2013288520 created "2016-06-24" @default.
• W2013288520 creator A5076498406 @default.
• W2013288520 date "1987-01-01" @default.
• W2013288520 modified "2023-10-16" @default.
• W2013288520 title "Bond orders and valences: Role of d-orbitals for hypervalent sulphur" @default.
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• W2013288520 doi "https://doi.org/10.1016/0166-1280(87)80048-9" @default.
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