Journal of the Chemical Society - Faraday Transactions p. 3383 - 3390 (1994)
Update date:2022-08-11
Topics:
Werstiuk, Nick H.
Ma, Jiangong
McAllister, Michael A.
Tidwell, Thomas T.
Zhao, Da-chuan
The highest occupied molecular orbital (HOMO) energies of a series of monoketenes RCH=C=O with a variety of representative substituents have been calculated by ab initio methods, and give good agreement with available experimental photoelectron ionization energies.The structures and orbital energies of the monoketenes Me3SiCH=C=O (5) and t-BuMe2SiCH=C=O (6), the alkene t-BuMe2SiCH=CH2 (7) and the bisketenes (Me3SiC=C=O)2 (1) and (t-BuMe2SiC=C=O)2 (4) have also been calculated by ab initio methods, and are compared with experimentally measured photoelectron ionization energies.The spectra of the t-BuMe2Si compounds show a characteristic band associated with the t-Bu-Si bond.Comparison of the measured and calculated spectra provides strong evidence that the bisketenes 1 and 4 exist predominantly in twisted conformations, with dihedral angles 105 deg in the former case and 120 deg in the latter.Dipole moment measurements on 1 and 5 confirm the conclusion.
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