Adducts of alkali-metal ions with the CC triple bond: an experimental and ab initio study
Literature Information
B. Bonelli, B. Civalleri, P. Ugliengo, Z. Gabelica, E. Garrone
Acetylenes may behave either as acidic or basic probes, by virtue of the C–H group, which is acidic, and of the CC triple bond, which can interact with positively charged centers, such as acidic hydroxyls or metal cations. The interaction of methylacetylene and acetylene with alkali-metal cations, acting as Lewis sites in MCM-41 materials, is studied through combined spectroscopic and ab initio techniques. On the experimental side, MCM-41 materials with low Al content, exchanged with aqueous solutions of alkali-metal nitrates, have been selected as they provide exposed alkali-metal cations with few basic adjacent oxygens. On the computational side, ab initio density functional techniques have been applied to minimal cluster models, consisting one cation (Li, Na, K, Cs) and one molecule (either acetylene or methylacetylene). A thorough characterization of the adsorption of acetylenes on Lewis acidic centers is provided, enlightening the presence of two contributions to the interaction, namely that with alkali-cations, through the CC triple bond, and the one with basic oxygen species near the Lewis acidic sites, through H-bonding.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














![(4aR,5S,6R,8aS)-5-[2-(3-Furyl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid structure (4aR,5S,6R,8aS)-5-[2-(3-Furyl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid structure](https://static.chemtradehub.com/structs/184/18411-75-1-d4cd.webp)