Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 13, Issue 18, Pages 4170-4175Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.2c00877
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Funding
- National Key Research and Development Program of China [2019YFA0708502]
- National Natural Science Foundation of China (NSFC) [21875006, 22022101, 21771011]
- U.S. Department of Engery (DOE) Office of Science User Facility [DE-AC02-05CH11231]
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This study discovered a double hydrogen transfer process in solid 2-butyne under high pressure, which initiated polymerization. The process involved intermolecular CH...π interactions via an aromatic Hückel six-membered ring intermediate state. This finding provides important insights into hydrogen transfer in solid-state hydrocarbons.
Hydrogen transfer (H-transfer) is an importantelementary reaction in chemistry and bioscience. It is oftenfacilitated by the hydrogen bonds between the H-donor andacceptor. Here, at room temperature and high pressure, we foundthat solid 2-butyne experienced a concerted two-in-two-outintermolecular CHmiddotmiddotmiddot pi H-transfer, which initiated the subsequentpolymerization. Such double H-transfer goes through an aromaticHu??ckel six-membered ring intermediate state via intermolecularCHmiddotmiddotmiddot pi interactions enhanced by external pressure. Our work shows that H-transfer can occur via the CHmiddotmiddotmiddot pi route in appropriateconformations under high pressure, which gives important insights into the H-transfer in solid-state hydrocarbons
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