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Supplementary material for:

Supplementary material for: Formation Pathways of MSEA from DMS-OH in the Presence of O 2 : A Theoretical Study JUAN M. RAMÍREZ-ANGUITA, ÀNGELS GONZÁLEZ-LAFONT*, JOSÉ M. LLUCH Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Barcelona, Spain. C2. C4. C1. C3.

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Supplementary material for:

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  1. Supplementary material for: Formation Pathways of MSEA from DMS-OH in the Presence of O2: A Theoretical Study JUAN M. RAMÍREZ-ANGUITA, ÀNGELS GONZÁLEZ-LAFONT*, JOSÉ M. LLUCH Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Barcelona, Spain

  2. C2 C4 C1 C3 Figure S1. Geometries of the MPW1K/MG3S minima corresponding to the different conformations for the radical CH3S(O2)(OH)CH3. Distances are given in Å. Angles are given in degrees.

  3. SP23 SP12 SP34 SP41 Figure S2. Geometries of the MPW1K/MG3S saddle points which connect two conformations of the radical CH3S(O2)(OH)CH3. Distances are given in Å. Dihedrals are given in degrees.

  4. 2.0 SP12 1.6 1.0 SP23 0.6 DMSOH + O2 0.0 SP41 -0.3 0.0 -1.0 SP34 -1.5 C1 -1.3 C2 -1.3 C1 -1.3 -2.0 -3.0 C4 -4.2 -4.0 C3 -4.4 -5.0 Table S1. Energies of the stationary points for the exchange process of the CH3S(O2)(OH)CH3 conformations at different levels of calculation. V and _ stand for the classical potential energies and the adiabatic potential energies, respectively. All energies (in kcal/mol) are relative to DMS-OH + O2. Figure S3. Gibbs free energy profile at the CCSD(T)/MG3S//MPW1K/MG3S levelfor the stationary points of the exchange process of the different CH3S(O2)(OH)CH3 conformations. Energies are given in kcal/mol.

  5. SP4-1a Figure S4. Geometries of the MPW1K/MG3S stationary points located for the reaction R4. Distances are given in Å. Dihedrals are given in degrees.

  6. SP4-1b

  7. Min4-1

  8. SPMin4

  9. Min4-2

  10. SP4-2

  11. PC4-1

  12. SP4-3

  13. PC1/PC4-2

  14. 40 SP4-1a 26.4 SP4-3 29.1 30 SP4-1b 24.5 Min2a 8.2 20 SP4-2 14.8 SPMin4 2.5 10 Min2b 6.9 MSEA + CH2OOH -5.8 PC4-1 -3.8 0 O2 + DMSOH 0.0 Min4-2 -5.4 Min4-1 -7.4 -10 PC4-2 -16.8 -20 MSEA + CH3OO -18.8 -30 Figure S5. CCSD(T)/MG3S/MPW1K/MG3S Gibbs free energy (kcal/mol) profile at 298 K for the reaction R4

  15. Table S2. Energies of the stationary points for the reaction R4 at different levels of calculation. V and stand for the classical potential energies and the adiabatic potential energies, respectively. All energies (in kcal/mol) are relative to reactants.

  16. SP5 Figure S6. Geometries of the MPW1K/MG3S stationary points located for the reaction R5. Distances are given in Å. Dihedrals are given in degrees.

  17. PC5

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