99416-71-4Relevant academic research and scientific papers
The Energy-Well of Diradicals, IV. - 2-Methylene-1,4-cyclohexadiyl
Roth, Wolfgang R.,Wollweber, Detlef,Offerhaus, Rolf,Rekowski, Volker,Lennartz, Hans-Werner,et al.
, p. 2701 - 2716 (2007/10/02)
The energy surface of the title compound 2 is derived from the kinetics of its precursors 5, 6, 7, and 8, the oxygen dependance of its trapping rate, and heat of hydrogenation measurements of 5, 6, 7, and 15.These data lead to a heat of formation of the diradical 2 of 69.8 kcal/mol and an energy well of 8.2 kcal mol-1.From the Curie plot of the ESR spectrum and oxygen trapping experiments a singlet-triplet splitting of 1.4 kcal mol-1 is indicated, with the triplet being the ground state. - Key Words: Diradical / Oxygen trapping / Heat of formation / Energy well / ESR spectrum / Singlet-triplet splitting / Cope rearrangement, nonconcerted
