A novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement
The quasi ab-initio PRDDO method, with and without the generalized valence bond (GVB)-type correlation of one pair of orbitals is used to examine some interesting features of the bonding in [1.1.1] propellane. It is found that the singlet, partial diradical configuration is the most stable one and t...
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| Autores principales: | , , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v148_n1-2_p109_Pierini |
| Aporte de: |
| Sumario: | The quasi ab-initio PRDDO method, with and without the generalized valence bond (GVB)-type correlation of one pair of orbitals is used to examine some interesting features of the bonding in [1.1.1] propellane. It is found that the singlet, partial diradical configuration is the most stable one and that the central, interbridgehead bond is a weak one, i.e., it is characterized by a low degree of bonding. We thus integrate apparently contradictory evidence from former calculations. We also used the PRDDO approximation together with the synchronous transit method to study the rearrangement of [1.1.1]propellane to 3-methylene-cyclobutene, in theoretical detail. © 1986. |
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