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. 2025 Apr 14;16(20):8764–8771. doi: 10.1039/d5sc01726b

Table 2. B–S bond lengths (Å) and Wiberg bond index values for optimized structures of sulfide-coordinated compoundsa.

Compound B–S bond lengths/Å Wiberg bond index
cis-1a B1–S1 2.233 0.537
B2–S2 2.232 0.539
cis-1b B1–S1 2.296 0.484
B2–S2 2.296 0.484
trans-1a B1–S1 2.284 0.504
B2–S2 2.285 0.503
trans-1b B1–S1 2.382 0.429
B2–S2 2.347 0.452
cis-5 B1–S1 2.145 0.625
B2–S2 2.145 0.625
A B1–S1 2.053 0.714
a

NBO calculations were conducted at the B3LYP-D3/6-311+G(d,p) level of theory.