R.G. Bergman, Accounts Chem. Res. 6 (1973) 25.  Home/Search   Document Not in Database   Summary   Related Articles

....levels of theory. We discuss inter alia the role of the nitrogen lone pair, protonated or not, in the thermodynamics of these isomers, and the sensitivity of the singlet triplet gap to the distance between the radical centers. We also provide a DFT characterization of the Bergman cyclization [64] pathway by which Z but 1 en 3 yn 1 yl isonitrile generates 2,4 pyridyne; this is a unique reaction in the sense that Bergman cyclizations typically generate para related diradicals, not meta related ones. Finally, we examine 1 H isotropic hyperfine splittings in the N protonated pyridyl radical ....

....[11,53] and this present study does not add 13 anything substantive to these prior analyses. Interest in these particular diradicals derives from their potential use as reactive agents for the cleavage of DNA [2] when formed from Bergman cyclization of appropriate (aza)enediyne precursors [64]. For the sake of completeness, we summarize here the key points deriving from prior studies on these molecules. First, the p benzyne and 2,5 pyridynium singlets are very similar in all respects. Although the data in Tables 2 and 3 do not necessarily make this obvious, this derives in part from ....

R.G. Bergman, Accounts Chem. Res. 6 (1973) 25.

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