Abstract
A method was developed for the estimation of the relative stabilities of spirocyclic and merocyanine structures of spiropyrans on the basis of the Pariser-Farr-Pople method in δ,π parametrization with a corresponding estimate of the energy of formation of the spiro node. The results of the calculations are in satisfactory agreement with the experimental data and the results of calculation by the MINDO/3 method.
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See [1] for communication 10.
Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 2, pp. 177–184, February, 1980.
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Simkin, B.Y., Minkin, V.I. Photochromic and thermochromic spiropyrans. 11. Calculation of the stabilities of the valence tautomers of spiropyrans. Chem Heterocycl Compd 16, 123–130 (1980). https://doi.org/10.1007/BF00554199
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DOI: https://doi.org/10.1007/BF00554199