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Abstract:

Two-electron three-center bonding interactions in organic ions like methonium (CH5+), ethonium (C2H 7+), and protonated alkanes n-C4H 11+ isomers (butonium cations) are described and characterized within the theoretical framework of the topological analysis of the electron density decomposition into its effectively paired and unpaired contributions. These interactions manifest in some of this type of systems as a concentration of unpaired electron cloud around the bond paths, in contrast to the well known paradigmatic boron hydrids in which it is not only concentrated close to the atomic nucleus and the bond paths but out of them and over the region defined by the involved atoms as a whole. This result permits to propose an attempt of classification for these interactions based in such manifestations. In the first type, it is called as interactions through bonds and in the second type as interactions through space type. © 2014 AIP Publishing LLC.

Registro:

Documento: Artículo
Título:Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions
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, Universidad de Buenos Aires, 1428, Buenos Aires, Argentina
Palabras clave:Carrier concentration; Isomers; Topology; Atomic nuclei; Bonding interactions; Organic ions; Organic systems; Protonated; Theoretical framework; Topological analysis; Unpaired electrons; Electron density measurement
Año:2014
Volumen:140
Número:17
DOI: http://dx.doi.org/10.1063/1.4873547
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v140_n17_p_Lobayan

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Citas:

---------- APA ----------
Lobayan, R.M. & Bochicchio, R.C. (2014) . Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions. Journal of Chemical Physics, 140(17).
http://dx.doi.org/10.1063/1.4873547
---------- CHICAGO ----------
Lobayan, R.M., Bochicchio, R.C. "Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions" . Journal of Chemical Physics 140, no. 17 (2014).
http://dx.doi.org/10.1063/1.4873547
---------- MLA ----------
Lobayan, R.M., Bochicchio, R.C. "Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions" . Journal of Chemical Physics, vol. 140, no. 17, 2014.
http://dx.doi.org/10.1063/1.4873547
---------- VANCOUVER ----------
Lobayan, R.M., Bochicchio, R.C. Pairing and unpairing electron densities in organic systems: Two-electron three center through space and through bonds interactions. J Chem Phys. 2014;140(17).
http://dx.doi.org/10.1063/1.4873547