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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Detalles Bibliográficos
Autores principales:	Pierini, A.B., Reale, H.F., Medrano, J.A.
Formato:	JOUR
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_01661280_v148_n1-2_p109_Pierini
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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