Agradecimentos: The authors thank the Brazilian agencies CNPq (Grants 448310/2014-7 and 420449/2018-3), CAPES, and FAPESP (Grants 2013/08293-7, 2016/18499-0, 2016/11358-1, and 2019/07157-9) for the financial support and Center for Computational Engineering and Sciences (CCES) and Center for Scientific Computing of the São Paulo State University (NCC/GridUNESP) for the computational support Ver menos

Abstract: In the present study we employ electronic structure calculations (based on Density Functional Theory -DFT approach) and Fully Atomistic Reactive Molecular Dynamics (FARMD) simulations (based on ReaxFF reactive force field) to evaluate the reactivity of branched polyfuran (PF) derivatives and identify promising systems for chemical sensing. Condensed-to-atoms Fukui indexes (CAFI) were employed to identify the most reactive sites on the oligomers structure. The chemical sensing abilities of the most promising systems were evaluated via FARMD simulations in the presence of distinct gaseous compounds. The results indicate the derivatives PF-CCH and PF-NO & x2082; (i.e. CCH and NO2 as side groups) as the most promising systems for chemical sensor applications, presenting higher reactivity on the most accessible sites. An interesting correspondence between DFT and MD results was also identified, suggesting the plausibility of using CAFI parameters for the identification of improved materials for chemical sensors Ver menos