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

Table 4. Calculated average Hirshfeld charges of the electrons of the structures in (e) units.

Structure Element
H F Al P S Ti
BP — — — — — —
HF + BP 0.090 (0.210) −0.230 (−0.210) — 0.003 — —
H2S + BP 0.040 (0.050) — — — −0.090 (−0.100) —
Al-BP — — 0.160 −0.005 — —
HF + Al-BP 0.020 −0.260 0.200 0.001 — —
H2S + Al-BP 0.030 — 0.140 −0.008 0.070 —
Ti-BP — — — −0.004 — 0.100
HF + Ti-BP 0.130 −0.110 — −0.003 — 0.090
H2S + Ti-BP 0.065 — — −0.008 0.070 0.050