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. 2025 Aug 13;15(35):28703–28720. doi: 10.1039/d5ra04844c

Table 3. Calculated average Mulliken charges of the electrons of the structures in (e) units.

Structure Element
H F Al P S Ti
BP — — — — — —
HF + BP 0.550 (0.640) −0.630 (−0.640) — 0.002 — —
H2S + BP 0.195 (0.200) — — −0.001 −0.390 (−0.400) —
Al-BP — — 0.660 −0.018 — —
HF + Al-BP 0.110 −0.730 1.220 −0.016 — —
H2S + Al-BP 0.145 — 0.780 −0.024 −0.200 —
Ti-BP — — — −0.019 — 0.690
HF + Ti-BP 0.470 −0.530 — −0.022 — 0.800
H2S + Ti-BP 0.155 — — −0.023 −0.230 0.700