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- W2130546935 abstract "The conformational preferences of the molecule 1,4-pentadien-3-one (divinylketone) have been studied by ab initio molecular orbital calculations and discussed in terms of interaction between molecular fragments. The calculations predict a molecular ground state having a fully coplanar s-cis, s-cis conformation. In addition, we find three other structures that represent local minima on the energy surface. These are a fully coplanar s-cis, s-trans form, and two nonplanar s-trans, s-trans forms having symmetries C2 and C1h, respectively. The energies of these forms relative to the ground state are 7.5, 19.2, and 35.9 kJ/mol, respectively. The coplanar s-trans, s-trans form represents a saddle point on the energy surface. All conformers and the saddle point have been completely geometry optimized by the gradient technique. For the ground state a complete in-plane harmonic force field has been evaluated." @default.
- W2130546935 created "2016-06-24" @default.
- W2130546935 creator A5042426544 @default.
- W2130546935 date "1983-01-01" @default.
- W2130546935 modified "2023-09-25" @default.
- W2130546935 title "Divinylketone: Conformational preferences. Molecular geometry and vibrational force field in the ground state" @default.
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- W2130546935 doi "https://doi.org/10.1002/jcc.540040204" @default.
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