CO Capture and Conversion to HOCO Radical by Ionized Water Clusters

Autor:	Han Myoung Lee, Il-Seung Youn, Kwang S. Kim
Rok vydání:	2014
Předmět:	chemistry.chemical_compound Water dimer chemistry Computational chemistry Dimer Radical Molecule Hydroxyl radical Protonation Trimer Water cluster Physical and Theoretical Chemistry Photochemistry
Zdroj:	The Journal of Physical Chemistry A. 118:7274-7279
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp410927a
Popis:	The CO molecule can interact with the hydroxyl radical ((•)OH) via either a weak noncovalent interaction or strong covalent bonding. Upon the ionization of neutral water clusters, the resulting water cluster cations produce protonated water clusters and hydroxyl radicals. In this regard, we investigate the interactions of a CO molecule with water dimer and trimer cations using density functional theory (DFT), Möller-Plesset second-order perturbation theory (MP2), and coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. It is found that the reaction products of CO by the water dimer and trimer cations form a HOĊO radical solvated by a protonated water monomer and dimer, respectively. These radicals are useful intermediates to make oxalic acids, formic acids, metal ligands, and so on, which is important in green chemistry.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ecfc8d0327b991fa1a466f8be9466b38 https://doi.org/10.1021/jp410927a Zobrazit plný text záznamu