Conclusions
The optimal conformations of the prototropic forms of 2-methyl-1,3-bishetero derivatives of indene and indan have been calculated by the CNDO/BW method, and the optimal paths for intramolecular proton transfer have been determined. The dependence of the heights of the barriers to intramolecular prototropic transitions on the character of the heteroatoms has been established.
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Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 5, pp. 1125–1128, May, 1986.
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Shagun, V.A., Sidorkin, V.F., Usov, V.A. et al. Quantum-chemical study of the structure and prototropic conversions of 2-methyl-1,3-bishetero derivatives of indene and indan. Russ Chem Bull 35, 1019–1022 (1986). https://doi.org/10.1007/BF00955371
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DOI: https://doi.org/10.1007/BF00955371