Interactions of carbon dioxide with model organic molecules: A comparative theoretical study

- The (HCOOH, CO2) pair is the most stable, and the (HCHO, CO2) pair is the least stable.
- The strength of complexes is mainly contributed by the O(N)⋯C acid-base interaction.
- The stability of (HCOOH, CO2) pair is mainly determined by the O-H⋯O hydrogen bond.
- The C-H⋯O blue shifting hydrogen bond is revealed in some complexes investigated.
- The C-H⋯O hydrogen bond is not found in the (CH3OCH3, CO2) and (CH3NH2, CO2) pairs.