An experimental and theoretical study on the electrostatic effect of an appended cationic group on electronic properties of aromatic systems

Viviana Grosso; Carlos Previtali; Carlos A. Chesta; D. Mariano A. Vera; Adriana B. Pierini

doi:10.1039/B709751D

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An experimental and theoretical study on the electrostatic effect of an appended cationic group on electronic properties of aromatic systems†

Viviana Grosso,^a Carlos Previtali,^a Carlos A. Chesta,*^a D. Mariano A. Vera*^b and Adriana B. Pierini*^b

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* Corresponding authors

^a Departamento de Química, Universidad Nacional de Río Cuarto, Argentina
E-mail: chesta@exa.unrc.edu.ar

^b INFIQC, Departamento de Química Orgánica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Argentina
E-mail: mariano@fcq.unc.edu.ar, adriana@fcq.unc.edu.ar

Abstract

Tetraalkylammonium salts, characterized by an aromatic system pending from one of the alkyl chains, are taken as model systems to study the spectroscopic and redox properties of the aromatic centre under the field effects exerted by the charged group through alkyl bridges of varying length. The changes in the aromatic’s redox properties, due to the net field effect and its different components, are interpreted on theoretical bases.

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Supplementary files

Supplementary Figures to the experimental and theoretical subsections: KT calculations on the electron affinities and ionization potential of structurally related compounds. Additional models and whole summary of orbital energies for the whole species and models under study in gas phase and in PCM acetonitrile. DFT calculations details for the thermochemistries on Chart 2 for naphthalene, anthracene and pyrene series, including total energies in atomic units for each substrate and oxidized/reduced product both in gas phase and in acetonitrile. Details on the NBO analysis of the orbital interactions. Cartesian coordinates of main species and models under study. PDF (711K)

Article information

DOI: https://doi.org/10.1039/B709751D
Article type: Paper
Submitted: 27 Jun 2007
Accepted: 10 Sep 2007
First published: 28 Sep 2007

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Phys. Chem. Chem. Phys., 2007,9, 5988-5996

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An experimental and theoretical study on the electrostatic effect of an appended cationic group on electronic properties of aromatic systems

V. Grosso, C. Previtali, C. A. Chesta, D. M. A. Vera and A. B. Pierini, Phys. Chem. Chem. Phys., 2007, 9, 5988 DOI: 10.1039/B709751D

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Physical Chemistry Chemical Physics

An experimental and theoretical study on the electrostatic effect of an appended cationic group on electronic properties of aromatic systems†

Abstract

Supplementary files

Article information

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An experimental and theoretical study on the electrostatic effect of an appended cationic group on electronic properties of aromatic systems

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