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 3

Contributions to the torsional angular dependence in ¹𝐽_PSO(Se, Se: 𝟏𝐚) from 𝜓_𝑖 (a),(b).

𝜙 [∘]	0.0	15.0	30.0	60.0	75.0	88.4	90.0	105.0	120.0	150.0	165.0	180.0
𝜓1-𝜓43	447.2	399.2	288.5	76.1	19.9	4.1	4.3	29.9	94.7	291.4	370.5	400.7
𝜓39-𝜓43	449.9	403.1	294.9	84.4	35.2	20.4	20.6	45.9	109.1	302.2	380.3	410.4
𝜓39	−121.2	−117.6	−108.9	−80.9	−63.0	−44.9	−42.6	−18.9	8.7	−146.9	−155.1	−157.7
𝜓40	181.2	163.4	118.7	13.7	−28.6	−59.4	−62.8	−90.8	−114.3	65.3	85.4	93.0
𝜓41	−43.3	−48.3	−60.8	−87.9	−94.3	−93.1	−92.4	−79.9	−54.0	28.7	62.4	75.0
𝜓42	−359.7	−333.7	−266.1	−84.0	9.6	95.6	111.9	21.2	−71.9	−261.5	−328.1	−352.7
𝜓43	792.9	739.4	612.0	323.7	211.5	122.2	106.5	214.3	340.7	616.6	715.7	752.8
𝜓42→𝜓^(44^c)	−333.3	−307.1	−240.9	−69.4	15.6	93.3	116.5	33.2	−54.4	−235.6	−298.1	−321.0
𝜓43→𝜓^(44^c)	747.2	695.7	574.7	312.4	206.8	125.9	103.2	202.0	320.7	581.5	673.8	708.6

^(a)In Hz.^(b)For the abbreviation, see text. ^(c)Contribution from the transition.