Table 1 Reaction enthalpies and barriers (in brackets) in kJ mol−1 of reactions forming iodine oxides and oxyacids.

From: A gas-to-particle conversion mechanism helps to explain atmospheric particle formation through clustering of iodine oxides

Reaction

ΔHr (298 K), this worka

ΔHr (298 K), literatureb

IO + IOIO → I2O + OIO

−50

−52

IO + I2O3 → I3O4

 

−14

IO + I2O4 → I3O5

 

−63

OIO + IOIO → I2O3 + IO

−51

−102, −66

OIO + I2O3 → I3O5

 

−16

OIO + I2O3 → I2O4 + IO

55

60

OIO + I2O4 → I3O6d

−83

−74

IOIO + IOIO → I2O3 + I2O

−100

−154

IOIO + I2O3 → I2O4 + I2O

6

40

I2O3 + I2O3 → I3O6 + I

99

 

I2O3 + I2O4 → I3O6 + IO

43

 

I2O3 + I2O4 → I3O7 + I

52

 

I2O4 + I2O4 → I3O6 + OIO

−12

 

I2O4 + I2O4 → I3O7 + IOc

−4

 

I2O + O3 → IOIO + O2

−137

 

I2O2 + O3 → I2O3 + O2

−236

−220

I2O3 + O3 → I2O4 + O2

−130

−95

I3O6 + O3 → I3O7 + O2

−177

 

I + H2O → I…H2O

 

−20

I + H2O + O3 → HOIO2 + OH

−83

 

I + H2O + O3 → HOIO + HO2

−60

 

IO + H2O → IO…H2O

 

−16

IO + H2O + O3 → HOIO2 + HO2

−112

 

OIO + H2O → OIO…H2O

 

−27

OIO + H2O → HOIO + OH

 

134

IOIO + H2O → HOI + HOIO

−11

 

I2O3 + H2O → I2O3…H2O

−38

−36

I2O3 + H2O → HOI + HOIO2

1 [32]

 

I2O4 + H2O → I2O4…H2O

 

−53, −28

I2O4 + H2O → HOIO…HOIO2

 

−104

I2O4 + H2O → HOIO + HOIO2

 

2.9 [3.8]

I2O5 + H2O → 2HOIO2

 

5 [40], −8 [13]

HOIO + HOIO → HOI + HOIO2

108 [12]

 

HOIO + HOIO → H2O + I2O3

116

 

HOIO + HOIO2 → HOIO…HOIO2

 

−87

HOIO2 + HOIO2 → HOIO2…HOIO2

 

−107

  1. aNormal typescript: B3LYP/6-311 + G(2d,p)(AE). Underlined: CCSD(T)//M06-2X/aug-cc-pVTZ+LANL2DZ.
  2. bCalculated from published values of ab initio formation or reaction enthalpies. Normal typescript: CCSD(T)//MP2/aug-cc-pVTZ (AREP) from Galvez et al.32; italics: CCSD(T)//B3LYP/aug-cc-pVTZ + AE from Kaltsoyannis and Plane60; underlined: CCSD(T)//M06-2X/aug-cc-pVTZ+LANL2DZ from Kumar et al.30 (concerted pathways); bold: CCSD(T)/CBS//MP2/aug-cc-pVTZ (ECP28) from Khanniche et al.33.
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