CO capture and conversion to HOCO radical by ionized water clusters.

Area of Science:

• Physical Chemistry
• Computational Chemistry
• Chemical Physics

Background:

• The carbon monoxide (CO) molecule exhibits diverse interactions with hydroxyl radicals (•OH), ranging from noncovalent to covalent bonding.
• Ionization of neutral water clusters generates water cluster cations, protonated water clusters, and hydroxyl radicals.

Purpose of the Study:

• Investigate the interactions between CO and water dimer/trimer cations.
• Characterize the reaction products and their potential applications in green chemistry.

Main Methods:

• Density Functional Theory (DFT)
• Möller-Plesset second-order perturbation theory (MP2)
• Coupled Cluster theory with single, double, and perturbative triple excitations (CCSD(T))

Main Results:

• CO reacts with water dimer and trimer cations to form HOĊO radicals.
• These HOĊO radicals are solvated by protonated water monomers and dimers, respectively.
• Identified reaction pathways and product structures.

Conclusions:

• The reaction yields HOĊO radicals, which are valuable intermediates.
• These intermediates are crucial for synthesizing compounds like oxalic and formic acids.
• Highlights the significance of these reactions in advancing green chemistry principles.