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 2

¹𝐽(Se, Se) values calculated for 𝟏𝐚^{(a), (b)}.

𝜙	𝐸rel^(c)	^1𝐽PSO	^1𝐽SD	^1𝐽FC	^1𝐽SD+FC	^1𝐽TL
[ ∘]	[kJ mol^−1]	[Hz]	[Hz]	[Hz]	[Hz]	[Hz]
0.0	36.9	447.2	217.8	18.6	236.4	683.7
15.0	33.0	399.2	200.6	15.2	215.8	615.0
30.0	25.3	288.5	163.1	2.7	165.8	454.3
60.0	6.1	76.1	101.4	−43.3	58.1	134.2
75.0	0.9	20.0	87.8	−64.7	23.1	43.1
88.4	0.0	4.1	84.5	−76.7	7.8	11.9
90.0	0.0	4.2	84.6	−77.9	6.7	10.9
105.0	2.3	29.9	91.5	−77.4	14.1	44.0
120.0	7.4	94.7	109.3	−60.5	48.8	143.5
150.0	17.6	291.5	171.7	−8.2	163.5	455.0
165.0	21.5	370.6	201.1	9.0	210.1	580.7
180.0	22.8	400.7	213.4	14.3	227.7	628.4

^(a)For the abbreviation, see text. ^(b)1𝐽_DSO being less than 0.03 Hz.^(c)Relative to optimized value (−5267.7384 au) at 𝜙 = 88.38º in kJ mol⁻¹.