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note
-
Due to the electronegativity difference, the bonding molecular orbitals (MO) of the S-O moiety will have the characteristic of an oxygen atomic orbitals (AOs), whereas the antibonding MO will mainly consist of a sulfur AOs. Therefore, the complexation through sulfur will lead to an increase in the bond order, and thus, an anti-stoke shift in the stretching frequency. On the contrary, the complexation through oxygen will lead to a decrease in the bond order, and thus, will lead to a corresponding stoke shift.
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