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Revealing conducting organic polymers’ interaction with cyanogen halides: DFT insights for enhanced gas sensing applications
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Revealing conducting organic polymers’ interaction with cyanogen halides: DFT insights for enhanced gas sensing applications
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Journal Article
Revealing conducting organic polymers’ interaction with cyanogen halides: DFT insights for enhanced gas sensing applications
2024
Overview
The investigation into conducting organic polymers and cyanogen halides (COPs-CNX) complexes’ optimization at the M06-2X/6-31+G(d) level, alongside subsequent analyses, provides valuable insights into the interaction mechanisms between COPs and CNX molecules. The basis set superposition error (BSSE)–corrected interaction energies emphasize the pronounced strength of electrostatic interaction within polyaniline and cyanogen halides (PANI ES-CNX) complexes. Conversely, poly(3,4-ethylenedioxythiophene) (PEDOT), polypyrrole (PPy), and polythiophene (PTh) exhibit weak interactions with CNX. Natural bond orbital (NBO) analysis confirms strong interactions between CNX and PANI ES through nitrogen sites, while halogen sites mediate interactions between CNX and PEDOT, PPy, and PTh. Charge transfer analysis underscores increased transfer within PANI ES-CNX complexes, indicating a stronger interaction. Topological analysis reveals non-covalent electrostatic interactions between COPs and CNX, notably stronger in PANI ES-CNX complexes. The outcomes position PANI ES as a promising candidate for CNX sensing, particularly in CNBr detection. Furthermore, this study computes the recovery time for COPs-CNX complexes, further contributing to the understanding of their applicability in sensing applications.
Publisher
Springer US,Springer,Springer Nature B.V
Subject
