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*,

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Presentation transcript:

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, Bellaterra, Barcelona, Spain

C1 C2 C3 C4 Figure S1. Geometries of the MPW1K/MG3S minima corresponding to the different conformations for the radical CH 3 S(O 2 )(OH)CH 3. Distances are given in Å. Angles are given in degrees.

SP12 SP41 SP34 SP23 Figure S2. Geometries of the MPW1K/MG3S saddle points which connect two conformations of the radical CH 3 S(O 2 )(OH)CH 3. Distances are given in Å. Dihedrals are given in degrees.

C C C C SP SP SP SP C DMSOH + O Figure S3. Gibbs free energy profile at the CCSD(T)/MG3S//MPW1K/MG3S level for the stationary points of the exchange process of the different CH 3 S(O 2 )(OH)CH 3 conformations. Energies are given in kcal/mol. Table S1. Energies of the stationary points for the exchange process of the CH 3 S(O 2 )(OH)CH 3 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 + O 2.

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.

SP4-1b

Min4-1

SPMin4

Min4-2

SP4-2

PC4-1

SP4-3

PC1/PC4-2

Min2a 8.2 Min2b 6.9 SP4-1a 26.4 SP4-1b 24.5 Min Min SPMin4 2.5 PC SP SP PC MSEA + CH 2 OOH -5.8 MSEA + CH 3 OO O 2 + DMSOH 0.0 Figure S5. CCSD(T)/MG3S/MPW1K/MG3S Gibbs free energy (kcal/mol) profile at 298 K for the reaction R4

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.

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.

PC5