Issue 42, 2016

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

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

Supplementary files

Article information

Article type
Communication
Submitted
04 Aug 2016
Accepted
02 Oct 2016
First published
03 Oct 2016

Phys. Chem. Chem. Phys., 2016,18, 29041-29044

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements