Ma, Xiaohui published the artcileA density functional theory study of the molecular interactions between a series of amides and sulfuric acid, Safety of N-Methylformamide, the main research area is density functional theory mol interaction amide sulfuric acid; Amides; Clusters; Evaporation rate; Hydrogen bond.
Amides, a class of nitrogen-containing organic pollutants in the atm., may affect the formation of atm. aerosols by the interactions with sulfuric acid. Here, the mol. interactions of sulfuric acid with formamide, methylformamide, DMF, acetamide, methylacetamide and dimethylacetamide was investigated by d. functional theory. Geometry optimization and Gibbs free energy calculation were carried out at M06-2X/6-311++G(3df,3pd) level. The results indicate that the addition of amides to H2SO4 might have a promoting effect on atm. new particle formation at 298.15 K and 1 atm. In the initial stage of new particle formation, the binding capacity of amides and sulfuric acid is stronger than ammonia, but weaker than methylamine. It is worth noting that the trans-methylacetamide could have similar capabilities of stabilizing sulfuric acid as dimethylamine. In the presence of water, amides are found to only have a weak enhancement capability on new particle formation. In addition, we can infer from evaporation rate that the small mol. clusters of formamide and sulfuric acid may be more energetically favorable than macromol. clusters.
Chemosphere published new progress about Binding energy. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Safety of N-Methylformamide.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics