The elusive benzocyclobutenylidene: A combined computational and experimental attempt
A Nicolaides, T Matsushita, K Yonezawa…
文献索引：Nicolaides; Matsushita; Yonezawa; Sawai; Tomioka; Stracener; Hodges; McMahon Journal of the American Chemical Society, 2001 , vol. 123, # 12 p. 2870 - 2876
Ab initio and density functional theory calculations predict that benzocyclobutenylidene (1) has a singlet ground state in contrast to the parent phenylcarbene and many other simply substituted arylcarbenes. Calculations also predict that 1 should lie in a relatively deep potential well, while its triplet state is 14.5 kcal mol-1 higher in energy. However, attempts to observe 1 directly by photolysis of two different nitrogenous precursors were not ...
