The intermolecular interaction energies of the CX3OCHO dimers, CX3OCHO–n(H2O), and CX3OCHO–n(HO2)
(X = H,F; n = 1,2) complexes are studied by using molecular orbital calculations at the (U)MP2/aug(df,pd)-6-311G**//(U)B3LYP/6-311G** level. We first confirmed the reliability of this level of calculation by utilizing examples of two complexes, CH3OCHO–HO2
(syn) and CF3OCHO–HO2
(syn). The calculated intermolecular interaction energies for the formate dimers (−3.75 to −5.19 kcal mol−1) and CX3OCHO–H2O (−2.39 to −4.90 kcal mol−1) are relatively small. On the other hand, the CX3OCHO–HO2 complexes have larger interaction energies (−4.78 to −9.69 kcal mol−1). The complexes, CX3OCHO–2(H2O) and CX3OCHO–2(HO2), have the largest intermolecular interaction energies (−12.42 to −13.89 kcal mol−1 and −14.47 to −18.39 kcal mol−1, respectively). Except for the formate dimer of syn–syn type, the interaction energies for the complexes with CF3OCHO are always smaller than the corresponding complexes with CH3OCHO. Finally, we estimated the concentrations of the complexes in the low and high water concentration conditions. In conclusion, it has been observed that the complexes studied in this work are not likely to form in the atmosphere.
You have access to this article
Please wait while we load your content...
Something went wrong. Try again?