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Correlation between bowl-inversion energy and bowl depth in substituted sumanenes
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AbstractThe correlation between the bowl-inversion energy and the bowl depth for sumanenes monosubstituted with an iodo, formyl, or nitro group was investigated experimentally and by theoretical calculations. The bowl-inversion energies of the substituted sumanenes were determined experimentally by two-dimensional NMR exchange spectroscopy measurements. Various density functional theory methods were examined for the calculation of the structure and the bowl-inversion energy of sumanene, and it was found that PBE0, ωB97XD, and M06-2X gave better fits of the experimental value than did B3LYP. The experimental value was well reproduced at these levels of theory. The bowl structures and bowl-inversion energies of monosubstituted sumanenes were therefore calculated at the ωB97XD/6-311+G(d,p) level of theory. In both the experiments and the calculations, the correlation followed the equation ΔE=acos4θ, whereais a coefficient, ΔEis the bowl-inversion energy, and cos θ is the normalized bowl depth, indicating that the bowl inversion follows a double-well potential energy diagram.
Walter de Gruyter GmbH
Title: Correlation between bowl-inversion energy and bowl depth in substituted sumanenes
Description:
AbstractThe correlation between the bowl-inversion energy and the bowl depth for sumanenes monosubstituted with an iodo, formyl, or nitro group was investigated experimentally and by theoretical calculations.
The bowl-inversion energies of the substituted sumanenes were determined experimentally by two-dimensional NMR exchange spectroscopy measurements.
Various density functional theory methods were examined for the calculation of the structure and the bowl-inversion energy of sumanene, and it was found that PBE0, ωB97XD, and M06-2X gave better fits of the experimental value than did B3LYP.
The experimental value was well reproduced at these levels of theory.
The bowl structures and bowl-inversion energies of monosubstituted sumanenes were therefore calculated at the ωB97XD/6-311+G(d,p) level of theory.
In both the experiments and the calculations, the correlation followed the equation ΔE=acos4θ, whereais a coefficient, ΔEis the bowl-inversion energy, and cos θ is the normalized bowl depth, indicating that the bowl inversion follows a double-well potential energy diagram.
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