Oxyallyl Exposed: An Open-Shell Singlet with Picosecond Lifetimes in Solution but Persistent in Crystals of a Cyclobutanedione Precursor
Kuzmanich G, Spänig F, Tsai CK, Um JM, Hoekstra RM, Houk KN, Guldi DM, Garcia-Garibay MA (2011)
Publication Type: Journal article, Original article
Publication year: 2011
Journal
Original Authors: Kuzmanich G., Spänig F., Tsai C.-K., Um J.M., Hoekstra R.M., Houk K.N., Guldi D.M., Garcia-Garibay M.A.
Publisher: American Chemical Society
Book Volume: 133
Pages Range: 2342-2345
Journal Issue: 8
DOI: 10.1021/ja109494b
Abstract
Photoinduced decarbonylation of 2,4-bis(spirocyclohexyl)-1,3- cyclobutanedione 1 in the crystalline solid state resulted in formation of a deep blue transient with λ = 550 nm and a half-life of 42 min at 298 K, identified as kinetically stabilized oxyallyl. Support for an open-shell singlet species was obtained by spectroscopic analysis and (4/4) CASSCF calculations with the 6-31+G(d) basis set and multireference MP2 corrections. The electronic spectrum of the singlet biradical, confirmed by femtosecond pump-probe studies in solution, was matched by coupled cluster calculations with single and double corrections. © 2011 American Chemical Society.
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APA:
Kuzmanich, G., Spänig, F., Tsai, C.-K., Um, J.M., Hoekstra, R.M., Houk, K.N.,... Garcia-Garibay, M.A. (2011). Oxyallyl Exposed: An Open-Shell Singlet with Picosecond Lifetimes in Solution but Persistent in Crystals of a Cyclobutanedione Precursor. Journal of the American Chemical Society, 133(8), 2342-2345. https://doi.org/10.1021/ja109494b
MLA:
Kuzmanich, Gregory, et al. "Oxyallyl Exposed: An Open-Shell Singlet with Picosecond Lifetimes in Solution but Persistent in Crystals of a Cyclobutanedione Precursor." Journal of the American Chemical Society 133.8 (2011): 2342-2345.
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