Triarylmethyl-based 2D covalent networks: virtual screening of chemical functionalisation for optimising strain-induced property control

Literature Information

Publication Date 2018-01-18
DOI 10.1039/C7CP08076J
Impact Factor 3.676
Authors

I. Alcón


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Abstract

Two-dimensional covalent networks based on triarylmethyl (TAM) radical monomers have been proposed as versatile materials whose unpaired electrons may be externally localised/delocalised through the application of external uniaxial strain. This phenomenon arises through the strain-induced variance of the dihedral twist angles of the aryl rings within the network, and allows the control of important physico-chemical properties (e.g. magnetic interactions, electronic band gap). In order to experimentally realise such materials, one must find a compromise between the kinetic stability of the TAM monomers (through sterically protecting the radical centre with the appropriate aryl ring functionalisation) and the structural flexibility of the resulting material (provided by low intra-ring steric hindrance). In this work, through an efficient search procedure based on force field-based screening, employing ∼1750 calculations, followed by selected accurate electronic structure calculations, we provide support for the experimental viability of TAM-based 2D networks with highly controllable properties.

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DOI: 10.1039/C8CP90038H

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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