DFT study of hydrogen bonding between metal hydroxides and organic molecules containing nitrogen, oxygen, sulfur, and phosphorus heteroatoms and clusters vs. surfaces was written by Gasparic, Lea;Poberznik, Matic;Kokalj, Anton. And the article was included in Chemical Physics in 2022.Name: Cuprichydroxide This article mentions the following:
Hydrogen bonds between either a water mol. or metal hydroxides and small organic mols. with functional groups that contain N, O, S, or P heteroatoms were analyzed using DFT calculations to shed some light on the question of whether hydroxylated nanoparticles and surfaces can be stabilized with organic mols. via hydrogen bonding interactions. Two different models of metal hydroxides were used, i.e., small discrete clusters and periodic slab models of surfaces, where Al(OH)3 and Cu(OH)2 served as model systems. For small discrete cluster models, formula units of Al(OH)2 and Cu(OH)2 were taken, whereas for extended surface models, boehmite-AlOOH(010) and Cu(OH)2(001) surfaces were used. According to our results, the Cu(OH)2 cluster is usually a better H-bond acceptor and donor than the water mol., whereas the Al(OH)3 cluster prefers to either act as an H-bond donor or to form two H-bonds, one as an H-bond donor and the other as an H-bond acceptor. Among the considered organic mols. with functional groups containing N, O, S, or P heteroatoms, imidazole and (CH3)2POOH form the strongest H-bonds; the two mols. are very good H-bond acceptors as well as H-bond donors. These two mols. were also used to analyze hydrogen bonding with the boehmite-AlOOH(010) and Cu(OH)2(001) surfaces. The comparison between the surface and small-cluster calculations reveals that although cluster calculations can give reasonable estimates of adsorption energy provided that all formed H-bonds are properly accounted for (which is not always trivial), there are nevertheless structural intricacies-such as addnl. H-bonds with second-neighbor OH groups that may form on surfaces-that cannot be captured with small clusters. The more realistic aqueous conditions were also analyzed using the continuum solvation model. They not only influence the properties of H-bonds that are usually shorter than in vacuum but also induce deprotonation of adsorbed mols., as observed for (CH3)2POOH on a Cu(OH)2 surface. In the experiment, the researchers used many compounds, for example, Cuprichydroxide (cas: 20427-59-2Name: Cuprichydroxide).
Cuprichydroxide (cas: 20427-59-2) belongs to copper catalysts. The transition metal-catalyzed chemical transformation of organic electrophiles and organometallic reagents has turned up as an exceedingly robust synthetic tool. Copper nanoparticles can also catalyze the coupling reaction of nitrogen-containing nucleophiles, phenols, thiols, xanthogenates, selenium ruthenium nucleophiles and the like.Name: Cuprichydroxide
Referemce:
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”