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1 Supporting Information Conflict in the Mechanism and Kinetics of the Barrierless Reaction between SH and NO 2 Radicals Ramanpreet Kaur and Vikas * Quantum Chemistry Group, Department of Chemistry & Centre of Advanced Studies in Chemistry, Panjab University, Chandigarh INDIA. *Corresponding Author Phone: , qlabspu@pu.ac.in, qlabspu@yahoo.com S1
2 Table of Contents Contents Figure S1: Various EQs obtained through the FirstOnly GRRM search at BHandHLYP/ G(d,p) level of the theory. The numerical values depicted are relative energy (in kcal/mol) w.r.t. separated reactants. Figure S2 : The re-optimized geometries of the important stationary points at M06-2X/cc-pVTZ level of the theory. The bond distances depicted are in angstrom and bond angles are in degrees. Figure S3. Same as Figure S1 but using spin-unrestricted UBH&HLYP/6-31G method with GRRM search following two largest ADD. Figure S4. Structures of the key isomers (a) HSNO 2 (b) HSONO trans (c) HSONO cis obtained through the GRRM search at (1) UBHandHLYP/6-31G and (2) UM06-2X/cc-pVTZ levels of the theory. Table S1. Relative energies ( E) and standard Gibbs free energy change ( G), in kcal/mol, w.r.t. separated reactants (R1) of the relevant stationary points on the singlet potential energy surface of the reaction between HS and NO 2 radicals at the BHandLYP/ G(d,p), M06-2X/cc-pVTZ and CCSD(T)/cc-pVTZ//DFT/M06-2X/cc-pVTZ levels of the theory. The T1 diagnostic, harmonic frequency values (in cm -1 ) and rotational constants (in GHz) are given at M06-2X/cc-pVTZ level. Figure S5. Significant connections, both barrierless (depicted in dashed lines) and with barrier (depicted in solid lines) on the singlet potential energy surface of the HS + NO 2 reaction. Relative energies ( E) including ZPE and BSSE (in kcal/mol) depicted in parentheses were calculated at the CCSD(T)/cc-pVTZ//M06-2X/cc-pVTZ level of the theory. The bond distances and angles depicted are in angstroms and degrees, respectively. Figure S6. Same as Figure S5 but for the standard Gibbs free energy profile relative to the separated reactants at K. Figure S7. Relaxed scan of the potential energy as a function of S-N distance in the isomer HS-NO 2 calculated at spin-restricted (a) B3LYP/6-31G level of the theory, and (b) at the ZPE- & BSSE-corrected CCSD(T)/ccpVTZ//M06-2X/cc-pVTZ levels of the theory w.r.t. separated reactants R1 (depicted in Figure S5). Figure S8. Same as Fig. S7 but for the relaxed potential energy scan as a function of S-O distance in the isomer HS-ONO trans. Page No. S4-S5 S5-S6 S7 S8 S9 S10 S11 S12 S13 S2
3 Figure S9. Same as Fig. S7 but for the relaxed potential energy scan as a function of S-O distance in the isomer HS-ONO cis(a). Figure S10. Same as Fig. S7 but for the relaxed potential energy scan as a function of S-O distance in the isomer HS-ONO cis(b). Figure S11. Logarithm of vibrational frequencies (υ in cm -1 ) calculated at the M06-2X/cc-pvTZ level of theory as functions of (a) S N bond distance R S-N for the isomer HSNO 2 Figure S12. Arrhenius plots for the rate constants calculated at the BSSEcorrected CCSD(T)/cc-pVTZ//M06-2X/cc-pVTZ level of the theory in the temperature range of K at varying pressures, for mode 1 corresponding to S-N distances: (a) 3.38 Å, (b) 2.88 Å; and for mode 2 corresponding to S-O distances: (c) 3.89 Å, (d) 4.19 Å. Table S2. CVTST trial rate constants (in cm 3 molecule 1 s 1 ) for the barrierless reaction channel: HS + NO 2 HSNO 2 calculated using the spin-restricted method in the temperature range of K, at 1.01 bar, with varying S-N distance (r in Å).The values depicted in bold corresponds to experimentally observed range of rate constants at 298 K Table S3. Same as Table S2 but for the barrierless reaction channel: HS +NO 2 HSONO cis(a) or cis(b), in the temperature range of K, at 1.01 bar, with varying S-O distance (r in Å). Table S4. Same as Table S2 but for the barrierless reaction channel: HS +NO 2 HSONO trans, in the temperature range of K, at1.01 bar, with varying S-O distance (r in Å). Table S5. CVTST rate constants (in cm 3 molecule 1 s 1 ) for the barrierless reaction channel HS +NO 2 HS ---NO 2 in the temperature range of K and pressure ranging between bar. Table S6. RRKM unimolecular rate constants k (in sec -1 ) for the isomerization pathways with intrinsic energy barrier (TSs) located on the singlet PES of the reaction between HS and NO 2 radicals at 298 K. k rev are the values for the pathway in the reverse direction. Cartesian coordinates of the stationary points on the PES. S14 S15 S16 S17 S18 S18 S19 S19 S20 S20-S22 S3
4 EQ1 = EQ2 = EQ3 = EQ4= EQ5= EQ6= EQ7= EQ8= EQ9= EQ10= EQ11= EQ12= Figure S1. Various EQs obtained through the FirstOnly GRRM search at BHandHLYP/ G(d,p) level of the theory. The numerical values depicted are relative energy (in kcal/mol) w.r.t. separated reactants. Figure S1 Continues S4
5 Figure S1 Continues EQ13= EQ14= EQ15= EQ16= NO 2 & HS radical HSNO 2 TS0 HSONO cis(a) TS1 HSONO trans Figure S2. The re-optimized geometries of the important stationary points at M06-2X/cc-pVTZ level of the theory. The bond lnghts depicted are in angstroms and the bond angles are in degrees. Figure S2 continues.. S5
6 Figure S2 continues.. TS3 HSONO cis(b) TS2 HON(S)O cis TS4 SON(O)H TS5 HON(S)O trans HSO & NO HNO & SO SNO & OH S6
7 Figure S3. Same as Figure S1 but using spin-unrestricted UBH&HLYP/6-31G method with GRRM search following two largest ADDs. S7
8 (i) (a) (b) (c) (ii) (a) (b) (c) Figure S4. Structures of the key isomers (a) HSNO 2 (b) HSONO cis (c) HSONO trans obtained through the GRRM search at (i) UBHandHLYP/6-31G and (ii) UM06-2X/cc-pVTZ levels of the theory. S8
9 Table S1. Relative energies ( E) and standard Gibbs free energy change ( G), in kcal/mol, w.r.t. separated reactants (R1) of the relevant stationary points on the singlet potential energy surface of the reaction between HS and NO 2 radicals at the BHandLYP/ G(d,p), M06-2X/cc-pVTZ and CCSD(T)/cc-pVTZ//DFT/M06-2X/ccpVTZ levels of the theory. The T1 diagnostic, harmonic frequency values (in cm -1 ) and rotational constants (in GHz) are given at M06-2X/cc-pVTZ level. Note that the stationary points are similar in nature and relative energy values to those on the spin-unrestricted singlet PES analyzed in Figure 1 and Table 1 of the article. Stationary point ΔE BHandHLYP/ G(d,p) +ZPE1 ΔE M06-2X/ccpVTZ (ZPE) +ZPE2 ΔE CCSD(T)/ cc-pvtz// M06-2X/ccpVTZ+ ZPE2 ΔG //M06-2X/ c-pvtz ΔG CCSD(T)/cc- pvtz//m06-2x/cc-pvtz T1 diagnostic values Harmonic Frequencies (M06-2X/cc-pVTZ) (cm -1 ) R1 (NO 2 + SH) NO 2 : 789, 1468, 1781 SH : 2758 Rotational Constants (M06-2X/cc-pVTZ) (GHz) NO 2 : ,13.28, HS : HSNO 2 HSONO trans HSONO cis(a) HSONO cis(b) SON(O)H HON(S)O cis HON(S)O trans TS0 i TS1 i TS2 i TS3 i TS4 i TS5 i P1 (HSO + NO) HSO P2 (HNO + SO) 14.12(0.01) HNO: 1593, 1758, 3005 SO: 1238 P3 (SNO + OH) SNO HSO HNO: , 43.67, SO: SNO a The total energy including (ZPE) of R1 at the default spin-unrestricted UBH&LYP/ G(d,p), UM06-2X/cc-pVTZ and UCCSD(T)/cc-pVTZ//DFT/M06-2X/cc-pVTZ levels of the theory are and a.u., respectively, and the total Gibbs free energy of R1 at UM06-2X/cc-pVTZ, UCCSD(T)/cc-pVTZ//DFT/UM06-2X/cc-pVTZ level are and a.u., respectively (1 a.u. = kcal/mol). S9
10 ΔE(in kcal/mol) TS0 (19.82) SO + HNO (P2) (12.42) TS2 (11.99) SON(O)H (10.16) OH + SNO (P3) (12.28) HS + NO 2 R1 (0.0) TS4 (-7.53) TS3 (-9.68) TS5 (-20.90) NO + HSO (P1) (-20.13) HON(S)O cis (-27.78) TS1 (-22.56) HON(S)O trans (-26.96) HSNO 2 (-33.26) HSONO cis(b) (-29.33) HSONO trans (-30.04) HSONO cis(a) (-30.72) Reaction coordinate Figure S5. Significant connections, both barrierless (depicted in dashed lines) and with barrier (depicted in solid lines) on the singlet potential energy surface of the HS + NO 2 reaction. Relative energies ( E) including ZPE (in kcal/mol) depicted in parentheses were calculated at the CCSD(T)/cc-pVTZ//M06-2X/cc-pVTZ level of the theory. The bond distances and angles depicted are in angstroms and degrees, respectively. S10
11 TS0 (29.04) TS2 (21.31) SON(O)H (19.47) SO + HNO (P2) (12.27) HS + NO 2 R1 (0.0) TS4 (2.1) TS3 (--0.29) OH + SNO (P3) (12.14) TS5 (-11.42) TS1 (-13.27) HON(S)O cis (-18.35) HON(S)O trans (-17.53) NO + HSO (P1) (-21.20) HSNO 2 (-23.93) HSONO trans (-21.14) HSONO cis(a) (-21.53) HSONO cis(b) (-20.17) Reaction coordinates Figure S6. Same as Figure 1 but for the standard Gibbs free energy profile relative to the separated reactants at K. S11
12 (a) (b) 2.78 Å 2.98 Å 3.38 Å Figure S7. Relaxed scan of the potential energy as a function of S-N distance in the isomer HS- NO 2 calculated at spin-restricted (a) B3LYP/6-31G level of the theory, and (b) at the ZPE- & BSSE-corrected CCSD(T)/cc-pVTZ//M06-2X/cc-pVTZ levels of the theory w.r.t. separated reactants R1 (depicted in Figure S5). S12
13 (a) (b) Figure S8. Same as Fig. S7 but for the relaxed potential energy scan as a function of S-O distance in the isomer HS-ONO trans. S13
14 (a) (b) Figure S9. Same as Fig. S7 but for the relaxed potential energy scan as a function of S-O distance in the isomer HS-ONO cis(a). S14
15 Figure S10. Same as Fig. S7 but for the relaxed potential energy scan as a function of S-O distance in the isomer HS-ONO cis(b). S15
16 Figure S11. Logarithm of vibrational frequencies (υ in cm -1 ) calculated at the M06-2X/cc-pvTZ level of theory as functions of (a) S N bond distance R S-N for the isomer HSNO 2. S16
17 (a) (b) (d) (c) Figure S12. Arrhenius plots for the rate constants calculated at the BSSE-corrected CCSD(T)/cc-pVTZ//M06-2X/cc-pVTZ level of the theory in the temperature range of K at varying pressures, for mode 1 corresponding to S-N distances: (a) 3.38 Å, (b) 2.88 Å; and for mode 2 corresponding to S-O distances: (c) 3.89 Å, (d) 4.19 Å. S17
18 Table S2. CVTST trial rate constants (in cm 3 molecule 1 s 1 ) for the barrierless reaction channel: HS + NO 2 HSNO 2 using the spin-restricted method, in the temperature range of K, at 1.01 bar, with varying S-N distance (R in Å).The values depicted in bold corresponds to experimentally observed range of rate constants at 298 K R(Å) T(K) x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x Table S3. Same as Table S2 but for the barrierless reaction channel: HS +NO 2 HSONO cis(a) or cis(b), in the temperature range of K, at 1.01 bar, with varying S-O distance (R in Å). R(Å) T(K) x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x S18
19 Table S4. Same as Table S2 but for the barrierless reaction channel: HS +NO 2 bar, with varying S-O distance (R in Å). HSONO trans, in the temperature range of K, at1.01 RÅ) T(K) x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x Table S5. CVTST rate constants (in cm 3 molecule 1 s 1 ) for the barrierless reaction channel HS +NO 2 HS ---NO 2 in the temperature range of K and pressure ranging between bar. T(K) P(bar) x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x x S19
20 Table S6. RRKM unimolecular rate constants k (in sec -1 ) for the isomerization pathways with intrinsic energy barrier (TSs) located on the singlet PS of the reaction between HS and NO 2 radicals at 298 K. k rev are the values for the pathway in the reverse direction. Pathway k k rev HSNO 2 TS0 HSONO trans 7.52 x x HSONO trans TS1 HSONO cis(a) 1.26 x x 10 7 HSONO cis(a) TS3 HSONO cis(b) 1.95 x x 10-2 HSNO 2 TS4 HON(S)O cis 6.27 x x 10-3 HON(S)O cis TS4 HON(S)O trans 5.40 x x 10 8 HSONO trans TS2 SON(O)H 3.64 x x Cartesian coordinates (in angstroms) of the stationary points on the PES [depicted in Figure 1 (of main article) and SI Figure S5] at (U)M06-2X/ccpVTZ level X Y Z NO 2 N O O SH S H HSNO 2 N O O S H HSONO trans N O O S H S20
21 HSONO cis(a) N O O S H HSONO cis(b) N O O S H SON(O)H N O O S H HON(S)O cis N O O S H HON(S)O trans N O O S H TS0 N O O S H S21
22 TS1 N O O S H TS2 N O O S H TS3 N O O S H TS4 N O O S H TS5 N O O S H S22
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