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Issue 42, 2016
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Two-electron/24-center (2e/24c) bonding in novel diradical π-dimers

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Abstract

A series of diradical π-dimers 2 with interesting pancake-shaped 2e/24c π–π bonding character were designed and investigated based on the famous phenalenyl (PLY) π-dimer with 2e/12c π–π bonding character. The position of stronger interaction between two layers of radicals was found by the Wiberg bond index (WBI) maximum component. Further, the different contributions of the interaction energy were analyzed quantitatively by energy decomposition analysis (EDA). Among these new diradical π-dimers, 2180 has the smallest layer distance and the largest interaction between two layers of radicals. The unusual PLY analogues can provide new insights into the unique features of two-electron/multicenter (2e/mc) π–π bonding.

Graphical abstract: Two-electron/24-center (2e/24c) bonding in novel diradical π-dimers

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Publication details

The article was received on 04 Aug 2016, accepted on 02 Oct 2016 and first published on 03 Oct 2016


Article type: Communication
DOI: 10.1039/C6CP05410B
Citation: Phys. Chem. Chem. Phys., 2016,18, 29041-29044
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    Two-electron/24-center (2e/24c) bonding in novel diradical π-dimers

    F. Gao, R. Zhong, S. Sun, H. Xu and Z. Su, Phys. Chem. Chem. Phys., 2016, 18, 29041
    DOI: 10.1039/C6CP05410B

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