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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