Abstract
The detailed mechanism of thermal ring opening reactions of 2H-pyran and 2H-1,4-oxazine systems in a broad range of spiropyran and spiro-1,4-oxazine derivatives was studied by density functional methods (PBE0/6-311+G(d,p)). The study revealed mechanistic features and the dependence of activation parameters of this electrocyclic reaction on the steric and electronic properties of spiroconjugated fragments of the studied compounds.
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