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1 Supporting Information Deprotonated Dicarboxylic Acid Homodimers: Hydrogen Bonds and Atmospheric Implications Gao-Lei Hou, 1 Marat Valiev, 2,* Xue-Bin Wang 1,* 1 Physical Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P. O. Box 999, MS K8-88, Richland, Washington 99352, USA 2 Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P. O. Box 999, Richland, Washington 99352, USA Electronic mail: xuebin.wang@pnnl.gov; marat.valiev@pnnl.gov S1
2 VDE: 5.67 (B3LYP/aug-cc-pVDZ) 6.44 (M06-2X//B3LYP/aug-cc-pVDZ) 6.55 (M06-2X/maug-cc-PVT(+d)Z // B3LYP/aug-cc-pVDZ) VDE: 5.69 (B3LYP/6-31+G(d)) 6.61 (M06-2X//B3LYP/6-31+G(d)) 6.63(M06-2X/maug-cc-PVT(+d)Z// B3LYP/6-31+G(d)) Figure S1. Optimized structures of HDC 6 (H 2 DC 6 ) at B3LYP/aug-cc-pVDZ (left) and B3LYP/6-31+G(d) (right) levels of theory, respectively. Their calculated EBEs at three different levels are also presented. S2
3 Figure S2. Schematic interpretation of the relationship between the electron binding energy (EBE) difference and the binding energy (BE) difference. S3
4 Figure S3. Optimized structures of HDC n (H 2 DC n ) (n = 1 3) neutrals at B3LYP/aug-cc-pVDZ level of theory. S4
5 Figure S4. Optimized B3LYP/aug-cc-pVDZ structures for singly deprotonated dicarboxylic acid anions HDC n (n = 0 12). S5
6 Figure S5. Optimized B3LYP/aug-cc-pVDZ dicarboxylic acid H 2 DC n (n = 0 12) structures. S6
7 S7
8 Figure S6. Optimized structures of HDC n (H 2 DC n ) at B3LYP/aug-cc-pVDZ (n 6) and 6-31+g(d) (n 7) level of theory. S8
9 Details of the Evaporation Rates Calculations We calculated the evaporation rates of these complexes by employing the method proposed by Ortega et al. S1 The collision rates of ions with neutral molecules were calculated according to the parametrizations from trajectory simulations of collisions between a point charge and a rigidly rotating molecule by Su and Chesnavich. S2, S3 In this way, the collision rates β i,j and further the evaporation rates γ i,j are calculated according to the following equations: β i, j L βi, j (0.4767χ , χ 2 2 = L ( χ ) βi, j, χ < (1) Among which, β = q m ( πα / ε ), L 1/2 1/2 i, j i red j 0 1/2 = j / (8 πε 0α jkbt ) and I* µ ji / ( α jqmred ) χ µ = ; I is the moment of inertia of the neutral molecule. At low values of I* with 2 I* < (0.7 + χ ) / ( χ), the collision rate was noted to be independent of I*. All ion-neutral collisions occurring in this study fall into this low-i* region. q i is the charge of the ion, α j and µ j are the polarizability and dipole moment of the neutral molecule, respectively, ε 0 is the vacuum permittivity. m red is the reduced mass of the collision partners, k B is the Boltzmann constant, and T is the temperature. γ P G = β exp( ) (2) k T r ef i, j i, j kbt G is the Gibbs free energy of formation of the evaporating cluster and the products at temperature T and pressure P ref. B References: S1. Ortega, I. K.; Kupiainen, O.; Kurtén, T.; Olenius, T.; Wilkman, O.; McGrath, M. J.; Loukonen, V.; Vehkamäki, H. From quantum chemical formation free energies to evaporation rates. Atmos. Chem. Phys. 2012, 12, S2. Su, T.; Chesnavich, W. J. Parametrization of the ion polar molecule collision rate constant by trajectory calculations. J. Chem. Phys. 1982, 76, S3. Kupiainen-Maatta, O.; Olenius, T.; Kurten, T.; Vehkamaki, H. CIMS sulfuric acid detection efficiency enhanced by amines due to higher dipole moments: a computational study. J. Phys. Chem. A 2013, 117, S9
10 Table S1. Thermochemical parameters for the complex formation calculated at ambient conditions ( K and 1 atm). n BE a (kcal/mol) H a (kcal/mol) G a (kcal/mol) S a (cal/mol/k) B3LYP M06-2X b M06-2X B3LYP M06-2X B3LYP M06-2X B3LYP M06-2X a Binding energy, Enthalpy, Gibbs free energy, and Entropy changes are obtained by using the following equation: BE[HDC n (H 2 DC n )] = E(HDC n ) + E(H 2 DC n ) E[HDC n (H 2 DC n )] (with ZPE correction) H[HSO 4 (Sol) n ] = H[HDC n (H 2 DC n )]-H(HDC n ) H(H 2 DC n ) (n = 0-12) (with ZP Enthalpy correction) G[HSO 4 (Sol) n ] = G[HDC n (H 2 DC n )]-G(HDC n ) G(H 2 DC n ) (n = 0-12) (with ZP Gibbs Free Energy correction) S=( H- G)/T, T=298.15K b Without ZPE correction. Table S2. Comparison of the thermochemical parameters for HSO 4 (SUA) and SUA (SUA). (SUA = H 2 DC 2 ) BE (kcal/mol) H (kcal/mol) G (kcal/mol) S (cal/mol/k) EBE (kcal/mol) HSO 4 (SUA) SUA (SUA) S10
11 Table S3. Dipole moments (μ) and polarizabilities (α) as well as the collision rates (β) calculated at ambient conditions ( K and 1 atm). n μ (D) α (Å 3 ) β (10-9 cm 3 s -1 ) B3LYP M06-2X B3LYP M06-2X B3LYP M06-2X n β L (10-9 cm 3 s -1 ) Χ γ (s -1 ) B3LYP M06-2X B3LYP M06-2X B3LYP M06-2X E E E E E E E E E E E E E E-4 S11
12 Cartesian coordinates for the structures shown in Figure 2 n = 0 C O C O O O H n = 1 C O C O O O H C H H n = 2 O C O C H H C H H C O H O n = 3 O C O C H H C H H C S12
13 O H O C H H n = 4 O C O C H H C H O O C H H C H H C H H n = 5 O C O C H H C H O O C H H C H H C H H C S13
14 H H n = 6 O C O C H H C H H C O H O C H H C H H C H H C H H n = 7 O C O C H C H O O H C H H C H H C H S14
15 H C H H C H H C H H n = 8 O C O C H C H O O H C H H C H H C H H C H H C H H C H H C H H n = 9 O C O C S15
16 H H C H O O C H H C H H C H H C H H C H H C H H C H H C H H n = 10 O C O C H H C H O O H C H H C H H S16
17 C H H C H H C H C H H C H H C H H C H H n = 11 O C O C H H C H O O C H H C H H C H H C H H C H H C H S17
18 H C H H C H H C H H C H H n = 12 O C O C H H C H H C O H O C H H C H H C H H C H H C H H C H H C H H S18
19 C H H C H H C H H S19
20 Cartesian coordinates for the structures shown in Figure 3 n = 0 C O C O O O H H n = 1 C O C O O O H H C H H n = 2 O C O C H H C H H C O H O H n = 3 O C O C H H C S20
21 H H C O H O H C H H n = 4 O C O C H H C H O O H C H H C H H C H H n = 5 O C O C H H C H O O H C H H C S21
22 H H C H H C H H n = 6 O C O C H H C H H C O H O H C H H C H H C H H C H H n = 7 O C O C H H C H O O H S22
23 C H H C H H C H H C H H C H H C H H n = 8 O C O C H H C H O O H C H H C H H C H H C H H C H H C H H S23
24 C H H n = 9 O C O C H H C H O O H C H H C H H C H H C H H C H H C H H C H H C H H n = 10 O C O C H H C S24
25 H O O H H C H H C H H C H H C H H C H C H H C H H C H H C H H n = 11 O C O C H H C H O O H C H H C H S25
26 H C H H C H H C H H C H H C H H C H H C H H C H H n = 12 O C O C H H C H H C O H O H C H H C H H C H S26
27 H C H H C H H C H H C H H C H H C H H C H H S27
28 Cartesian coordinates for the structures shown in Figure 4 n = 0 C O C O O O H C O C O O O H H n = 1 C O C O O O H C O C O O O H H C H H C H H n = 2 O C O C H H S28
29 C H H C O H O C O C O O O H H C H H C H H n = 3 O C O C H H C H H C O H O H C H H O C O C H H C H H S29
30 C O H O C H H n = 4 O C O C H H C H O O H C H H C H H C H H O C O C H H C H O O C H H C H H C H H S30
31 n = 5 O C O C H H C H O O H C H H C H H C H H C H H O C O C H H C H O O C H H C H H C H H C H H n = 6 O S31
32 C O C H H C H H C O H O H C H H C H H C H H C H H O C O C H H C H H C O H O C H H C H H C H H C H H S32
33 n = 7 O C O C H H C H O O H H C H H C H H C H H C H C H H C H H O C O C H H C H O O H C H H C H H C S33
34 H H C H C H H C H H n = 8 O C O C H H C H O O H H C H H C H H C H H C H C H H C H H O C O C H H C H S34
35 O O H C H H C H H C H H C H C H H C H H C H H C H H n = 9 O C O C H H C H O O H H C H H C H H C H H S35
36 C H H C H C H H C H H C H H O C O C H H C H O O H C H H C H H C H H C H H C H C H H C H H C H H S36
37 n = 10 O C O C H H C H O O H H C H H C H H C H H C H H C H C H H C H H C H H C H H O C O C H H C H O O S37
38 H C H H C H H C H H C H H C H C H H C H H C H H C H H n = 11 O C O C H H C H O O H H C H H C H H C H S38
39 H C H H C H C H H C H H C H H C H H O C O C H H C H O O H C H H C H H C H H C H H C H C H H C H H C S39
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