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Issue 14, 2015
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Engineering of unsubstituted quinoid-like frameworks enabling 2 V vs. Li+/Li redox voltage tunability and related derivatives

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Abstract

A criterion for redox voltage tuning (0.96–2.96 V vs. Li+/Li) was derived from DFT calculations on quinoneazine and analogues (C/O replacing N). As rationalized through spin–charge distributions and energetic criteria, high–low voltage implying a bridge with delocalized–localized bond nature mainly originates from ring stabilization. Established guidelines serve to propose optimal derivatives.

Graphical abstract: Engineering of unsubstituted quinoid-like frameworks enabling 2 V vs. Li+/Li redox voltage tunability and related derivatives

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Publication details

The article was received on 21 Dec 2014, accepted on 23 Feb 2015 and first published on 24 Feb 2015


Article type: Communication
DOI: 10.1039/C4CP05998K
Citation: Phys. Chem. Chem. Phys., 2015,17, 8604-8608
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    Engineering of unsubstituted quinoid-like frameworks enabling 2 V vs. Li+/Li redox voltage tunability and related derivatives

    D. Tomerini, C. Gatti and C. Frayret, Phys. Chem. Chem. Phys., 2015, 17, 8604
    DOI: 10.1039/C4CP05998K

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