Loading…

Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics

[Display omitted] •New polyfuran derivatives were proposed and evaluated.•Simple relations between Hammett indexes and optoelectronic properties are proposed.•Appropriated choice of side groups can tune the local reactivity of PF derivatives.•PF-NO2 and PF-CCH define promising materials for chemical...

Full description

Saved in:
Bibliographic Details
Published in:European polymer journal 2020-12, Vol.141, p.110085, Article 110085
Main Authors: Lascane, Leonardo G., Oliveira, Eliezer F., Galvão, Douglas S., Batagin-Neto, Augusto
Format: Article
Language:English
Subjects:
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:[Display omitted] •New polyfuran derivatives were proposed and evaluated.•Simple relations between Hammett indexes and optoelectronic properties are proposed.•Appropriated choice of side groups can tune the local reactivity of PF derivatives.•PF-NO2 and PF-CCH define promising materials for chemical sensor applications.•Results coming from DFT indexes and FARMD simulations lead to similar conclusions. Organic polymers are promising materials for the design of active layers of chemical sensors. In this context, polyfuran (PF) derivatives have not been largely investigated, mainly due to stability problems and poorer electrical properties. Recent works have demonstrated that some of these typical drawbacks can be overcome by an appropriate choice of side groups, allowing the application of these compounds in varied areas, including in chemical sensors. To better evaluate the sensory features of these materials, electronic structure calculations (DFT) and fully atomistic reactive molecular dynamics (FARMD) simulations were conducted to investigate the local reactivity and analyze possible adsorption processes. The obtained results indicate the compounds PF-CCH and PF-NO2 as the most promising materials for the development of chemical sensors. These derivatives present high reactivity on the side groups, high stability to oxidation and good responses to the presence of analytes. Our results also indicate that the analysis of local reactivities via DFT (condensed-to-atoms Fukui indexes) and FARMD simulations can be used in a complementary way to evaluate polymer sensory properties and adsorption processes.
ISSN:0014-3057
1873-1945
DOI:10.1016/j.eurpolymj.2020.110085