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About Berhane Temelso Et Al - High-Level Ab Initio Studies of Hydrogen Abstraction From Prototype Hydrocarbon Systems
The document discusses high-level ab initio studies of hydrogen abstraction reactions using prototype hydrocarbon systems. State-of-the-art quantum chemistry methods like MP2 and CCSD(T) were used to determine transition state geometries, activation barriers, and thermodynamic properties of hydrogen abstraction reactions involving ethynyl and other radicals. The studies indicate that hydrogen abstraction using the ethynyl radical has an activation energy of less than 3 kcal/mol for hydrogens bonded to sp2 or sp3 carbons. This suggests ethynyl-type radicals could be effective tools for abstracting hydrogens from diamond surfaces during mechanosynthesis.
Detailed Information
| Author: | ['Omsadsi'] |
|---|---|
| Publication Year: | 2011 |
| Pages: | 39 |
| Language: | English |
| Format: | |
| Price: | FREE |
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