Routes involving no free C<sub>2</sub> in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C<sub>2</sub>
نویسندگان
چکیده
DFT and coupled cluster calculations indicate a suggested unimolecular mechanism for the production trapping of theoretically interesting free diatomic species C2 from an iodonium-ylid precursor is less likely than bimolecular 1,1- 1,2-substitution modes involving no C2.
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2021
ISSN: ['1463-9076', '1463-9084']
DOI: https://doi.org/10.1039/d1cp02056k