Analysis of One-Bond Se-Se Nuclear Couplings in Diselenides and 1,2-Diselenoles on the Basis of Molecular Orbital Theory: Torsional Angular Dependence, Electron Density Influence, and Origin in ¹𝐽(Se,Se)

Figure 3

Origin of the torsional angular dependence in ¹𝐽_PSO (Se, Se: 1a): (a) contributions from each of 𝜓₃₉, 𝜓₄₀, 𝜓₄₁, 𝜓₄₂, and 𝜓₄₃ and (b) those from 𝜓₃₉– 𝜓₄₁, 𝜓₄₂-𝜓₄₃, and 𝜓₃₉-𝜓₄₃.

(a)

(b)