DFT study on oxidation of HS(CH 2 )  m  SH ( m  = 1–8) in oxidative desulfurization

Y. Z. Song; J. J. Song; T. T. Zhao; C. Y. Chen; M. He; J. Du

doi:10.1134/S0036024416060273

DFT study on oxidation of HS(CH₂)_mSH (m = 1–8) in oxidative desulfurization

Autores: Song Y.Z.¹, Song J.J.¹, Zhao T.T.¹, Chen C.Y.¹, He M.¹, Du J.¹
Afiliações:
1. Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials
Edição: Volume 90, Nº 6 (2016)
Páginas: 1185-1191
Seção: Structure of Matter and Quantum Chemistry
URL: https://journal-vniispk.ru/0036-0244/article/view/168318
DOI: https://doi.org/10.1134/S0036024416060273
ID: 168318

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Density functional theory was employed for calculation of HS(CH₂)_mSH (m = 1–8) and its derivatives at B3LYP method at 6-31++g (d,p) level. Using eigenvalues of LUMO and HOMO for HS(CH₂)_mSH, the standard electrode potentials were estimated by a stepwise multiple regression techniques (MLR), and obtained as E° = 1.500 + 7.167 × 10^–3 HOMO–0.229 LUMO with high correlation coefficients of 0.973 and F values of 43.973.