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Abstract:

We present a theoretical description of the case of the strained [1.1.1]propellane system by application of the local and nonlocal topological formalisms to the density decomposition into its effectively paired and unpaired contributions. The analysis is mainly focused on the nature of its carbon-carbon headbridge sequence and the existence of 2e-3c complex patterns of bonding. The results clearly indicate that the system only possess 2e-2c patterns, including a true carbon-carbon headbridge bond and no 3c-2e complex patterns of bonding appear. © 2012 Elsevier B.V. All rights reserved.

Registro:

Documento: Artículo
Título:Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
Autor:Lobayan, R.M.; Bochicchio, R.C.
Filiación:Departamento de Física, Facultad de Ciencias Exactas, Naturales y Agrimensura, Universidad Nacional Del Nordeste, 3400 Corrientes, Argentina
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Palabras clave:Complex pattern; Nonlocal; Organic systems; Propellanes; Topological formalism; Physical chemistry; Chemistry
Año:2013
Volumen:557
Página de inicio:154
Página de fin:158
DOI: http://dx.doi.org/10.1016/j.cplett.2012.11.093
Título revista:Chemical Physics Letters
Título revista abreviado:Chem. Phys. Lett.
ISSN:00092614
CODEN:CHPLB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v557_n_p154_Lobayan

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Citas:

---------- APA ----------
Lobayan, R.M. & Bochicchio, R.C. (2013) . Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case. Chemical Physics Letters, 557, 154-158.
http://dx.doi.org/10.1016/j.cplett.2012.11.093
---------- CHICAGO ----------
Lobayan, R.M., Bochicchio, R.C. "Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case" . Chemical Physics Letters 557 (2013) : 154-158.
http://dx.doi.org/10.1016/j.cplett.2012.11.093
---------- MLA ----------
Lobayan, R.M., Bochicchio, R.C. "Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case" . Chemical Physics Letters, vol. 557, 2013, pp. 154-158.
http://dx.doi.org/10.1016/j.cplett.2012.11.093
---------- VANCOUVER ----------
Lobayan, R.M., Bochicchio, R.C. Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case. Chem. Phys. Lett. 2013;557:154-158.
http://dx.doi.org/10.1016/j.cplett.2012.11.093