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Table 6 Calculated energetics for the reaction of S8 with SH- to produce polysulfides, with gas-phase energies and vibrational corrections evaluated at the polarized SBK MP2 level, and with COSMO solvation

From: Calculation of the visible-UV absorption spectra of hydrogen sulfide, bisulfide, polysulfides, and As and Sb sulfides, in aqueous solution

Reaction

ΔEg

ΔG VRT

ΔG COSMO

ΔG aq

ΔG exp

1/4 S8+SH- → S3H-

-14.6

+0.5

+ 18.9

+4.8

+4.9

3/8 S8 + SH- → S4H-

-19.2

+ 1.4

+21.6

+3.8

+3.7

1/2 S8+SH- → S5H-

-21.8

+2.4

+23.6

+4.3

+4.8

5/8 S8+SH- → S6H-

-23.7

+3.3

+25.3

+4.9

na

  1. ana = not available.