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Tuning the Ground State Symmetry of Acetylenyl Radicals

[Image: see text] The lowest excited state of the acetylenyl radical, HCC, is a (2)Π state, only 0.46 eV above the ground state, (2)Σ(+). The promotion of an electron from a π bond pair to a singly occupied σ hybrid orbital is all that is involved, and so we set out to tune those orbital energies, a...

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Detalhes bibliográficos
Publicado no:ACS Cent Sci
Main Authors: Zeng, Tao, Danovich, David, Shaik, Sason, Ananth, Nandini, Hoffmann, Roald
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2015
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4827494/
https://ncbi.nlm.nih.gov/pubmed/27162981
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acscentsci.5b00187
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