Rotational energy barrier of the polarized carbon-carbon double bond in 3-(4-dimethylaminobenzylidene)pentane-2,4-dione
β Scribed by Issa Yavari; Afsaneh Zonouzi; Rahim Hekmat-Shoar
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- French
- Weight
- 132 KB
- Volume
- 39
- Category
- Article
- ISSN
- 0040-4039
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β¦ Synopsis
A dynamic NMR effect is observed in the t H NMR. spectra of the title compound in the vicinity of 186 Β°C, and is attributed to restricted rotation around the polarized carbon-carbon double bond. The free energy of activation (A G* ) for this process is 105 _+ 2 k J mol "1 in nitrobenzene as a solvent.
π SIMILAR VOLUMES
The structure of the title compound has been determined by means of ab initio SCF theory using a double-zeta plus polarization basis set. A very unusual, nearly bicyclic geometry has been found as$obaJ minimum, which contains a strong boron-carbon double bond. The results of theoretically determined
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