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Russian Journal of General Chemistry

, Volume 85, Issue 3, pp 589–594 | Cite as

Quantum-chemical study of barbaralone in singlet and triplet states

  • M. V. Makarova
  • S. G. Semenov
Article

Abstract

Equilibrium structural parameters of barbaralone molecule in the S0, T1, and T2 states have been determined by DFT (U)PBE0/cc-pVTZ method. The calculated barrier of the Cope rearrangement in the singlet state (9.4 kcal/mol) was close to the experimental activation energy. The equilibrium structure in the T1 state (29.3 kcal/mol) was similar to the S intermediate structure. The S0 → T2 excitation (69.2 kcal/mol) was accompanied by extension of the carbon-oxygen bond (1.207 Å → 1.284 Å) and decreasing the molecule dipole moment (3.51 D → 2.77 D).

Keywords

barbaralone structure symmetry Cope rearrangement activation energy triplet state bullvalene pentaprismane asterane 

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Copyright information

© Pleiades Publishing, Ltd. 2015

Authors and Affiliations

  1. 1.St. Petersburg State UniversitySt. PetersburgRussia

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