The recent class of anti-cancer drugs has been found to have an active 3-ene-1,5-diyne region responsible for DNA cleavage and cell apoptosis. The ene-diyne will undergo a thermal Bergman cyclization to form a 1,4-parabenzyne diradical, which strips two hydrogen atoms from its environment. This has launched ultiple investigations experimentally and computationally into the ature of the driving forces for this reaction. There have not yet been any in-depth computational studies on the electronic
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