Calculated Exp.
BI-NMeS BI-NMeS dimer BI-NMeSH BI-NSMe (Conf1) BI-NSMe(Conf2) Average
A 7.0 7.1 7.3 7.8 7.2 7.4 7.3 7.2
B 7.3 7.4 7.3 7.4 7.3 7.3 7.3 7.2
C 7.3 7.4 7.2 7.3 7.4 7.4 7.3 7.2
D 7.0 7.3 7.0 7.2 7.8 7.8 7.4 7.3
E* 3.7 4.1 3.6 3.6 2.7 2.4 3.3 2.8
F 7.9 8.1 11.2 4.9 7.7 7.8 7.9 7.5
*Averaged values for the methyl hydrogens
Table 1: The calculated and experimental [21] 1H NMR chemical shifts in ppm.