NDLI: Design of multi-functional 2D open-shell organic networks with mechanically controllable properties

Content Provider	Royal Society of Chemistry (RSC)
Author	Reta, Daniel Alcón, Isaac Moreira, Iberio de P. R. Bromley, Stefan T.
Copyright Year	2017
Abstract	Triarylmethyls (TAMs) are prominent highly attractive open shell organic molecular building blocks for materials science, having been used in breakthrough syntheses of organic magnetic polymers and metal organic frameworks. With their radical π-conjugated nature and a proven capacity to possess high stability via suitable chemical design, TAMs display a variety of desirable characteristics which can be exploited for a wide range of applications. Due to their particular molecular and electronic structure, the spin localization in TAMs almost entirely depends on the dihedral angles of their three aryl rings with respect to the central methyl carbon atom plane, which opens up the possibility of controlling their fundamental properties by twisting the three aryl rings. Aryl ring twist angles can be tuned to a single value by specific chemical functionalisation but controlling them by external means in organic materials or devices represents a challenging task which has not yet been experimentally achieved. Herein, through rational chemical design we propose two 2D covalent organic frameworks (2D-COFs) based on specific TAM building blocks. By employing ab initio computational modeling we demonstrate that it is possible to externally manipulate the aryl ring twist angles in these 2D-linked TAM frameworks by external mechanical means. Furthermore, we show this structural manipulation allows for finely tuning the most important characteristics of these materials such as spin localization, optical electronic transitions and magnetic interactions. Due to the enormous technological potential offered by this new class of material and the fact that our work is guided by real advances in organic materials synthesis, we believe that our predictions will inspire the experimental realization of radical-2D-COFs with externally controllable characteristics.
Starting Page	1027
Ending Page	1039
Page Count	13
File Format	HTM / HTML PDF
ISSN	20416520
Volume Number	8
Issue Number	2
Journal	Chemical Science
DOI	10.1039/c6sc01412g
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Subscribed
Subject Keyword	Dihedral angle Ab initio Covalent organic framework Materials science Aryl Carbon
Content Type	Text
Resource Type	Article
Subject	Chemistry

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