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)

Table 4

¹𝐽(Se, Se) and Qn(Se) calculated on the full-optimized structure of 𝟐^{(a), (b), (c)}.

Compound	^1𝐽PSO [Hz]	^1𝐽SD [Hz]	^1𝐽FC [Hz]	^1𝐽SD+FC [Hz]	^1𝐽TL[Hz]	𝑄𝑛(^1Se)	𝑄𝑛(^2Se)	Symmetry
2a (Y=H)	362.2	195.2	−54.1	141.1	503.3	0.2367	0.2367	𝐶2𝑣
2b (Y=OMe)	394.3	207.5	−54.2	153.3	547.7	0.2256	0.2264	𝐶𝑠
2c (Y=Me)	363.6	195.1	−55.3	139.8	503.5	0.2334	0.2296	𝐶𝑠
2d (Y=Cl)	360.1	193.4	−53.1	140.3	500.4	0.2448	0.2443	𝐶𝑠
2e (Y=COOMe)	324.1	178.2	−55.7	122.5	446.6	0.2593	0.2556	𝐶1
2f (Y=CN)	326.6	180.6	−52.6	128.0	454.6	0.2677	0.2564	𝐶𝑠
2g (Y=NO2)	299.7	167.6	−53.9	113.7	413.4	0.2824	0.2576	𝐶1
2a (Y=H)^(d)	390.7	206.4	2.6	209.0	599.7	0.2367	0.2367	𝐶2𝑣

^(a)For the abbreviation, see text. ^(b)1𝐽_DSO being less than 0.03 Hz. ^(c)1Se and ²Se being attached to ¹C and ⁸C in 4-Y-1,8-Se₂C₁₀H₅ (2), respectively. ^(d)On the basis of scalar ZORA.