Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 133, Issue 8, Pages 2342-2345Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja109494b
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Funding
- NSF [DMR0605688, CHE0844455]
- IGERT MCTP [DGE0114443]
- NIH [GM 36700]
- Cluster of Excellence EAM
- [GU 517/4-2]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0844455] Funding Source: National Science Foundation
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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 lambda(max) = 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.
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