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Elucidating the structure of light absorbing styrene carbocation species formed within zeolites

Abstract

Styrene derivatives can form carbocation species upon contact with zeolites. In this study, a series of styrene derivatives with subtituents in para position, that have been obtained experimentally, were elucidated by theoretical calculations. Styrene with F, Cl, Br, methyl (Me) and methoxy (MeO) groups were studied by means of (TD)-DFT calculations. Electronic structure changes depending on the substituents, Br and MeO showed smaller HOMO-LUMO gaps in the series. Theoretical excitation energies of two dimeric species were found to match very well with absorption bands reported experimentally. Ternary and secondary carbocation dimeric species were found to be responsible for the absorption of light in the Visible region. Both structures were studied by aromaticity indexes as well as atoms-in-molecules theory to understand the changes on the electron delocalization to produce non-typical light absorbing compounds. Aromatic ring with all the substituents lost aromaticity to reinforce charge transfer within the molecule, stabilizing the adjacent carbocation species. The results are attractive to interpret electronic spectra of such compounds formed within zeolites and for a better understanding of electronic structure as well as reaction mechanisms of carbocation species.

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Publication details

The article was received on 11 Apr 2017, accepted on 16 May 2017 and first published on 16 May 2017


Article type: Paper
DOI: 10.1039/C7CP02344H
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Elucidating the structure of light absorbing styrene carbocation species formed within zeolites

    D. Valencia, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02344H

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