Interesting ChemistryChristopher ReedOhioPenceChemical Sciences

Ionizing ultra-strong acids with water molecules.

https://doi.org/10.59350/y2b56-3b715
Published in Henry Rzepa's Blog

My previous posts have covered the ionization by a small number of discrete water molecules of the series of halogen acids, ranging from HI (the strongest, pKa -10) via HF (weaker, pKa 3.1) to the pseudo-halogen HCN (the weakest, pKa 9.2). Here I try out some even stronger acids to see what the least number of water molecule needed to ionize these might be. Firstly what must surely be the ultimate acid

References

InChI=1S/CF3O3S.3H2O.H/c2-1(3,4)8(5,6)7;;;;/h;3*1H2;POLHSKNIPZJALS-UHFFFAOYSA-N

C 1 H 7 F 3 O 6 S 1

https://doi.org/10.14469/ch/191129
Published
Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

# opt=(calcfc,maxcycles=500) freq wb97xd/6-311++g(2d,2p) geom=connecti

InChI=1S/CHB11Cl8.3Cl.H2O.H/c13-2-7(17)8(18)3(14)4(15)1-5-6(1,16)10(5)9(4,5)12(10,20)11(7,8)19;;;;;/h1H;;;;1H2;/t1-;;;;;/m0...../s1LFTOMDSFGLAVKW-DBZULTILSA-N

C 1 H 4 B 11 Cl 11 O 1

https://doi.org/10.14469/ch/191134
Published
Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

# opt freq wb97xd/6-311++g(2d,2p) geom=connectivity integral=(acc2e=12

InChI=1S/CHB11Cl8.3Cl.H3S/c13-3-5(15)1-2-7(5)8(2)6(1,16)4(14)10(18)9(3,17)12(10,20)11(7,8)19;;;;/h1H;;;;1H3OZCUELKJABITHE-UHFFFAOYSA-N

C 1 H 4 B 11 Cl 11 S 1

https://doi.org/10.14469/ch/191135
Published
Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

# opt freq wb97xd/6-311++g(2d,2p) geom=connectivity integral=(acc2e=12