Abstract
The quantum theory of atoms in molecules (AIM) has been employed for an investigation of the sulfur- oxygen bond in CH3-NSO and CH3-NH-NSO. A comparison with the SO bond in SO2 shows that the nature of the bonding is similar in all three compounds: the SO interaction is in between shared and closed-shell and is described best as a polar double bond. The electrostatic contribution to the bonding is largest in SO2 and smallest in CH3-NH-NSO. Within the AIM picture, the SO bond in CH3-NSO and CH3-NH- NSO resembles the CO interaction in carbonyl compounds and is fundamentally different from the PO bond in the hypervalent H3PO.
Highlights
Our interest in weak bonding interactions that involve the N=SO groups in Nsulfinylamines[1] and N-sulfinylhydrazines[2] has led us to reinvestigate the nature of the sulfur–oxygen bond in these species
We present an AIM analysis of the sulfur–oxygen bond in CH3– NSO and CH3–NH–NSO as well as in SO2 for comparison
The Laplacian maps for SO2, CH3–NSO, and CH3–NH–NSO are given in Fig. 1, Table 1 lists the bond critical point data for the sulfur–oxygen bonds
Summary
Our interest in weak bonding interactions that involve the N=SO groups in Nsulfinylamines[1] and N-sulfinylhydrazines[2] has led us to reinvestigate the nature of the sulfur–oxygen bond in these species. Repeatedly to be of aid in the characterization of bonds through a topological analysis of the electronic charge density ρ(r).[8,9] In AIM, a bonding interaction between a pair of atoms is indicated by the presence of a bond critical point in ρ(r), i.e., a point where the gradient vector field ∇ρ(r) is zero and ρ(r) possesses one positive and two negative curvatures.
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