Helvetica Chimica Acta p. 968 - 982 (1982)
Update date:2022-08-04
Topics:
Spanget-Larsen, Jens
Korswagen, Carla de
Eckert-Maksic, Mirjana
Gleiter, Rolf
The electronic and molecular structure of 3,3'-bicyclopropenyl (1) and its alkyl derivatives 3,3'-dimethyl-3,3'-bicyclopropenyl (2), dispiro<2.0.2.3>nona-1,5-diene (3), dispiro<2.0.2.4>deca-1,5-diene (4), dispiro<2.0.2.5>undeca-1,5-diene (5), and dispiro<2.0.2.6>dodeca-1,5-diene (6) are studied by means of photoelectron spectroscopy and model calculations. 'Through-bond' effects in model compound 1 are analyzed in detail, illustrating a general difficulty with NDO models.Low-energy photoelectron bands of 2-6 can be assigned to ejection of electrons from cyclopropenyl ?- and Walsh-orbitals.Strong 'through-bond' coupling leads to splitting of the ?-bands in the range 1.0-1.5 eV, while the strongly conformation-dependent splitting of the Walsh-bands allows conclusions concerning the preferred torsional angles.The preference of gauche-conformation is predicted for 2 in the gas phase.
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Doi:10.1016/S0040-4039(00)87449-3
(1982)Doi:10.1021/ja00387a044
(1982)Doi:10.1248/cpb.30.2036
(1982)Doi:10.1016/0022-328X(84)80135-7
(1984)Doi:10.1016/S0022-328X(00)92887-0
(1982)Doi:10.1016/S0040-4039(00)88581-0
(1982)