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 4

Contributions to ¹𝐽_PSO(Se, Se: 1a) from the 𝜓₄₂→𝜓₄₄ and 𝜓₄₃→𝜓₄₄ transitions at 𝜙=0, 90, and 180. The interconversion between 𝜓₄₂ and 𝜓₄₃ at 𝜙≈90 is also depicted.