Interaction of CO/CO2 with small molecules – Influence of external electric field

This work presents a computational study on how CO and CO2 interact with small aliphatic functional molecules: HF, HCN, NH3, PH3. Calculations were performed using Density Functional Theory (DFT) at B3YLP-D3(BJ)/6-31++G(d,p) level of theory. Interaction is feebly weak (< 5.00 kcalmol-1), exothermic, and non-spontaneous. NCI and RDG analysis have suggested the interaction to be primarily dispersive. Application of external electric field (EEF) exerted nominal to considerable impact on the stability of the interaction. The interaction energy of the complexes is found to depend on the direction and magnitude of the applied EEF.