Interaction of several toxic heterocarbonyl gases with polypyrrole as a potential gas sensor

College

College of Science

Department/Unit

Chemistry

Document Type

Article

Source Title

Chemosensors

Volume

8

Issue

84

Publication Date

2020

Abstract

The interactions of the toxic heterocarbonyl gases phosgene, carbonyl fluoride, formaldehyde, carbonyl sulfide, and acetone with polypyrrole as a toxic heterocarbonyl gas sensor, were extensively studied by density functional theory (DFT). The Becke 3-parameter, Le(e)-Yang-Parr (B3LYP) exchange-correlation functional methods were first tested against several high-level DFT methods employing the Dunning's double-zeta and triple-zeta basis sets and were found to be sufficient in describing the non-covalent interactions involved in this study. The interaction of pyrrole with the heterocarbonyl gases resulted in changes in the structure and optoelectronic properties of the polymer and it was observed that acetone and formaldehyde had the strongest H-bonding interaction with polypyrrole, while the interaction of phosgene and formaldehyde resulted in the lowest energy gap and may result in its high sensitivity towards these gases. The UV-Vis absorption revealed significant red-shifted first singlet excited states (E-excited,E- 1st) of the complexes and follows the same trend as the E-Gap values. It is shown that theE(excited, 1st)was due to the pi(HOMOPy) -> pi*(LUMOHC) transitions and the excited state at maximum absorption (E-excited,E- max) was due to the pi(HOMOPy) -> pi*(LUMOPy) transitions. This study demonstrates the potential sensitivity and selectivity of polypyrrole as a toxic heterocarbonyl sensor.

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Digitial Object Identifier (DOI)

10.3390/chemosensors8030084

Disciplines

Chemistry

Keywords

Gas detectors; Conducting polymers; Optoelectronics; Density functionals

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