Artículo
Pierini, A.B.; Reale, H.F.; Medrano, J.A. "A novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement" (1986) Journal of Molecular Structure: THEOCHEM. 148(1-2):109-118
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Abstract:
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.
Registro:
| Documento: | Artículo |
| Título: | A novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement |
| Autor: | Pierini, A.B.; Reale, H.F.; Medrano, J.A. |
| Filiación: | Department of Physics, University of Buenos Aires, Facultad de Ciencias Exactas y Naturales, 1428 Buenos Aires, Argentina |
| Año: | 1986 |
| Volumen: | 148 |
| Número: | 1-2 |
| Página de inicio: | 109 |
| Página de fin: | 118 |
| DOI: | http://dx.doi.org/10.1016/0166-1280(86)85009-6 |
| Título revista: | Journal of Molecular Structure: THEOCHEM |
| Título revista abreviado: | J. Mol. Struct. THEOCHEM |
| ISSN: | 01661280 |
| CODEN: | THEOD |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v148_n1-2_p109_Pierini |
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Citas:
---------- APA ----------
Pierini, A.B., Reale, H.F. & Medrano, J.A. (1986) . A novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement. Journal of Molecular Structure: THEOCHEM, 148(1-2), 109-118.http://dx.doi.org/10.1016/0166-1280(86)85009-6
---------- CHICAGO ----------
Pierini, A.B., Reale, H.F., Medrano, J.A. "A novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement" . Journal of Molecular Structure: THEOCHEM 148, no. 1-2 (1986) : 109-118.http://dx.doi.org/10.1016/0166-1280(86)85009-6
---------- MLA ----------
Pierini, A.B., Reale, H.F., Medrano, J.A. "A novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement" . Journal of Molecular Structure: THEOCHEM, vol. 148, no. 1-2, 1986, pp. 109-118.http://dx.doi.org/10.1016/0166-1280(86)85009-6
---------- VANCOUVER ----------
Pierini, A.B., Reale, H.F., Medrano, J.A. A novel interpretation of bonding in [1.1.1] propellane and theoretical calculation of its unimolecular rearrangement. J. Mol. Struct. THEOCHEM. 1986;148(1-2):109-118.http://dx.doi.org/10.1016/0166-1280(86)85009-6
