Interaction of oxalic acid with methylamine and its atmospheric implications

Oxalic acid, which is one of the most common dicarboxylic acids, is expected to be an important component of atmospheric aerosols. However, the contribution of oxalic acid to the generation of new particles is still poorly understood. In this study, the structural characteristics and thermodynamics of (C(2)H(2)O(4))(CH(3)NH(2))(n) (n = 1–4) were investigated at the PW91PW91/6-311++G(3df,3pd) level of theory. We found that clusters formed by oxalic acid and methylamine are relatively stable, and the more the atoms participating in the formation of a ring-like structure, the more stable is the cluster. In addition, via the analysis of atmospheric relevance, it can be revealed that clusters of (C(2)H(2)O(4))(CH(3)NH(2))(n) (n = 1–4) have a noteworthy concentration in the atmosphere, which indicates that these clusters could be participating in new particle formation. Moreover, by comparison with (H(2)C(2)O(4))(NH(3))(n) (n = 1–6) species, it can be seen that oxalic acid is more readily bound to methylamine than to ammonia, which promotes nucleation or new particle formation. Finally, the Rayleigh scattering properties of clusters of (C(2)H(2)O(4))(CH(3)NH(2))(n) (n = 1–4) were investigated for the first time to determine their atmospheric implications.